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: May11-2021 20:14:42 Nodes: 1 Procs: 6 AMS jobname: ams AMS jobid : 1874239501 Start directory: /home/aram/ADF/LAPTOP-N8294HHFC/ADF_DATA/Ru/Ru2Br4CO6-B/tmp.aram.154118.0.noindex/ Results directory: /home/aram/ADF/LAPTOP-N8294HHFC/ADF_DATA/Ru/Ru2Br4CO6-B/acetone_top_BrH_H.results/ Scratch directory: /tmp/amstmp_ams_kid0.1874239501/ Communication costs MPI_COMM_WORLD: 1.263 usec per message, 0.0064 usec per 8-byte item Communication costs for intra-node: 1.303 usec per message, 0.0065 usec per 8-byte item RNG seed: 504769907 -795262078 982367794 236262513 -1833793468 358662719 -1074721760 -1019548485 ******************************************************************** * ADF 2020.101 RunTime: May11-2021 20:14:42 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 -0.04687959 -4.64005942 3.37373012 2 C -0.17535752 1.74061445 -2.33013747 3 O 0.19524519 2.20690111 -3.30873654 4 Br 1.73374684 -0.01162013 -0.26955924 5 Ru -0.78825091 0.96183908 -0.57739938 6 Ru 1.07790054 -2.58470471 -1.34151378 7 Br -0.10369291 3.22802617 0.55365829 8 O -1.38180093 -0.10083407 2.32109997 9 C -1.18790086 0.26780691 1.25101640 10 Br -1.36817181 -1.41888998 -1.76541955 11 Br -4.01986107 -3.43717245 0.40660612 12 O 1.88018433 -1.93324542 -4.20769248 13 H -0.48083962 -2.94889957 3.61148484 14 C 1.57514786 -2.17091285 -3.11445979 15 C 2.71935460 -3.47631372 -1.10435324 16 O -3.63843010 2.03760941 -0.93803923 17 O 0.21525925 -3.14550672 0.63811456 18 C 0.60345317 -3.32367423 1.80878704 19 C 2.04531223 -3.15050590 2.22324246 20 H 2.13952033 -3.01075836 3.30486328 21 H 2.59809042 -4.06268851 1.95039697 22 H 2.49523839 -2.30749397 1.68902675 23 C -0.40336448 -3.74048744 2.85105098 24 H -1.38262807 -3.91907480 2.39980498 25 C -2.56534014 1.63143962 -0.80452448 26 O 3.72301089 -4.05190531 -0.98370131 27 H -2.98553481 -2.73889333 -0.37239339 28 H 0.50731709 -3.97273189 -1.88605870 Total System Charge 0.00000 Bonding info available! ---------------- ADF Engine Input ---------------- Basis Type TZP End XC GGA BLYP DISPERSION GRIMME3 BJDAMP End NumericalQuality Good Title: *** (NO TITLE) *** Bad geometry: could not add a dihedral for atom 3 Bad geometry: could not add a dihedral for atom 8 Bad geometry: could not add a dihedral for atom 11 Bad geometry: could not add a dihedral for atom 12 Bad geometry: could not add a dihedral for atom 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 -0.000338 -0.000396 0.000483 2 C 0.000212 0.002067 -0.002250 3 O 0.000413 0.001095 -0.001877 4 Br 0.003371 -0.002782 -0.001714 5 Ru -0.000646 0.003044 0.000165 6 Ru -0.005339 0.000208 0.005663 7 Br 0.000896 0.004588 0.002105 8 O -0.000961 0.000606 0.002185 9 C -0.001307 0.001136 0.002520 10 Br 0.001004 -0.003777 -0.002850 11 Br -0.004108 -0.001924 0.000376 12 O 0.000529 -0.000090 -0.001569 13 H -0.000340 -0.000263 0.000749 14 C 0.001073 -0.001065 -0.001834 15 C 0.001536 -0.001415 -0.001362 16 O -0.001834 0.000690 -0.000305 17 O 0.004007 0.001123 -0.008078 18 C 0.000259 -0.001634 0.001813 19 C 0.000935 -0.000552 0.001760 20 H 0.000468 -0.000003 0.000508 21 H 0.000667 -0.000441 0.000880 22 H 0.000828 -0.000065 0.001168 23 C -0.000393 -0.000935 0.001366 24 H -0.000095 -0.000495 0.000719 25 C -0.002355 0.001192 -0.000311 26 O 0.001316 -0.000841 -0.000385 27 H -0.000758 -0.000382 -0.000366 28 H 0.000961 0.001311 0.000441 ---------------------------------------- Mulliken charges used for AMS results%charges... ---------------------------------------------------------------------- Geometry Convergence after Step 1 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.89905710 Hartree energy change -5.89905710 0.00028000 F constrained gradient max 0.00807985 0.00100000 F constrained gradient rms 0.00197021 0.00066667 F gradient max 0.00807982 gradient rms 0.00197021 cart. step max 0.21180862 0.01000000 F cart. step rms 0.06979863 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.12960450 -4.50027338 3.37216460 2 C -0.16232192 1.72264374 -2.27441617 3 O 0.20323866 2.21359268 -3.24186565 4 Br 1.77045630 -0.05819904 -0.26772758 5 Ru -0.75904436 0.89545670 -0.54097657 6 Ru 1.08829099 -2.60692570 -1.37916515 7 Br -0.07555188 3.12121497 0.66276742 8 O -1.29222746 -0.31264269 2.30899986 9 C -1.12465941 0.11285702 1.25649326 10 Br -1.35629401 -1.44107855 -1.79557599 11 Br -3.84734960 -3.49445603 0.52060359 12 O 1.91718815 -1.93131319 -4.23000239 13 H -0.55034131 -2.79653400 3.53950963 14 C 1.60259793 -2.17924874 -3.14239287 15 C 2.71424160 -3.51210804 -1.10129450 16 O -3.61577104 1.96940580 -0.82373084 17 O 0.16442591 -3.11125389 0.58815391 18 C 0.54134301 -3.25173894 1.76346247 19 C 1.98283844 -3.06479384 2.16679071 20 H 2.08078924 -2.88282642 3.24153489 21 H 2.53265014 -3.98727966 1.92531272 22 H 2.42897275 -2.24378457 1.59611744 23 C -0.47513362 -3.61903516 2.81262970 24 H -1.45217217 -3.80574447 2.35969065 25 C -2.53998009 1.56383359 -0.71960925 26 O 3.70953855 -4.09481564 -0.95382309 27 H -2.89069254 -2.78329606 -0.33842405 28 H 0.51530055 -3.99379250 -1.92633255 Total System Charge 0.00000 Bonding info available! *** GOStep2 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000408 -0.000199 0.000287 2 C 0.001485 0.000838 -0.004589 3 O -0.000675 0.000316 0.001195 4 Br 0.002383 -0.006422 -0.000941 5 Ru -0.001428 0.005674 -0.001371 6 Ru -0.001133 -0.001004 0.004003 7 Br 0.000903 0.003928 0.002004 8 O -0.000132 0.001501 -0.000839 9 C -0.001202 -0.002295 0.004266 10 Br 0.002394 -0.004891 -0.000347 11 Br -0.001670 -0.001376 0.000269 12 O 0.000522 -0.001883 0.001125 13 H -0.000347 0.000191 0.000667 14 C -0.002320 0.003797 -0.002385 15 C 0.000637 -0.002326 0.002843 16 O 0.000811 -0.000335 -0.000221 17 O 0.008944 0.003905 -0.000642 18 C -0.003744 -0.002378 -0.006323 19 C 0.000395 0.001071 -0.000857 20 H -0.000092 0.000140 0.000101 21 H 0.000382 -0.000177 0.000289 22 H 0.001029 0.000202 0.000013 23 C -0.001221 -0.000338 0.000399 24 H -0.000626 -0.000483 0.000156 25 C -0.003560 0.001463 0.000647 26 O -0.000263 0.000505 -0.001409 27 H -0.002299 -0.001002 0.000248 28 H 0.001237 0.001576 0.001413 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.19521E-02, dE(actual): -0.17807E-02, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 2 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90083785 Hartree energy change -0.00178074 0.00028000 F constrained gradient max 0.00894515 0.00100000 F constrained gradient rms 0.00230965 0.00066667 F gradient max 0.00894487 gradient rms 0.00230965 cart. step max 0.21193942 0.01000000 F cart. step rms 0.06427746 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.19986827 -4.37216679 3.38207247 2 C -0.17088868 1.74206523 -2.22673144 3 O 0.20238623 2.25440706 -3.18045588 4 Br 1.78004375 -0.06188460 -0.28096434 5 Ru -0.76368736 0.84286579 -0.53174098 6 Ru 1.08303227 -2.60605090 -1.39995755 7 Br -0.11489786 3.02080199 0.76630259 8 O -1.25743300 -0.52458211 2.24974534 9 C -1.10833254 -0.03500978 1.22209560 10 Br -1.34865440 -1.43813128 -1.87666932 11 Br -3.64336650 -3.45840363 0.64685456 12 O 1.97813836 -1.94560124 -4.23354138 13 H -0.53904842 -2.64676116 3.51606959 14 C 1.65157355 -2.19455234 -3.14914043 15 C 2.69819488 -3.51273610 -1.07632117 16 O -3.63068786 1.89357631 -0.77105259 17 O 0.11101537 -3.07128544 0.56026719 18 C 0.49709860 -3.19215199 1.73723960 19 C 1.95179735 -3.07445133 2.11237056 20 H 2.08013473 -2.87777176 3.18117278 21 H 2.44703556 -4.02857298 1.87698491 22 H 2.42509651 -2.28811418 1.51599823 23 C -0.51549446 -3.48870929 2.80889554 24 H -1.50676567 -3.63845142 2.37437154 25 C -2.55017563 1.49590400 -0.68410327 26 O 3.68494564 -4.10067218 -0.89459705 27 H -2.77427586 -2.77079416 -0.31514854 28 H 0.51381202 -3.99490174 -1.95112237 Total System Charge 0.00000 Bonding info available! *** GOStep3 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000746 0.000208 0.000395 2 C 0.000417 0.001130 -0.001536 3 O -0.000003 -0.000101 0.000001 4 Br 0.002932 -0.002466 0.001232 5 Ru -0.001726 0.004007 -0.002300 6 Ru -0.002016 -0.001035 -0.000781 7 Br 0.000662 0.002706 0.001421 8 O 0.000874 -0.003114 0.001102 9 C 0.000400 -0.002391 0.001239 10 Br -0.000397 -0.002770 -0.000164 11 Br 0.003623 -0.000801 0.001838 12 O -0.001104 -0.000524 -0.001256 13 H -0.000447 0.001680 0.000260 14 C 0.002410 0.001502 0.001245 15 C 0.000705 -0.000014 0.001235 16 O 0.000083 -0.000145 -0.000158 17 O 0.004644 0.001127 0.000221 18 C -0.003468 0.003629 -0.002683 19 C 0.000425 -0.000937 -0.000857 20 H -0.000093 0.000002 0.000182 21 H 0.000361 -0.000150 0.000237 22 H -0.000136 0.000031 -0.000906 23 C -0.001712 -0.000045 -0.000877 24 H -0.001932 -0.000260 -0.001242 25 C -0.000711 0.000948 0.000455 26 O 0.000060 -0.000354 -0.000341 27 H -0.003660 -0.001729 0.001297 28 H 0.000556 -0.000134 0.000742 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.10910E-02, dE(actual): -0.14118E-03, Trust radius: 0.062187, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 3 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90097903 Hartree energy change -0.00014118 0.00028000 T constrained gradient max 0.00464732 0.00100000 F constrained gradient rms 0.00158322 0.00066667 F gradient max 0.00464795 gradient rms 0.00158322 cart. step max 0.11057226 0.01000000 F cart. step rms 0.04204840 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.09182597 -4.42044516 3.41097826 2 C -0.14481598 1.74188616 -2.22350889 3 O 0.25483439 2.24695372 -3.17031353 4 Br 1.75010289 -0.06484025 -0.24469098 5 Ru -0.78199038 0.85300860 -0.54078792 6 Ru 1.05642739 -2.60603927 -1.37454522 7 Br -0.14152606 3.02803754 0.76239523 8 O -1.35458885 -0.48692532 2.23627744 9 C -1.17437520 -0.00891591 1.20877852 10 Br -1.35694449 -1.41976858 -1.89824229 11 Br -3.75393876 -3.39236506 0.56087002 12 O 1.99834362 -1.94162614 -4.19121966 13 H -0.45595555 -2.70301096 3.57410528 14 C 1.65117007 -2.19363299 -3.11415743 15 C 2.66748775 -3.51549306 -1.04226747 16 O -3.63247617 1.92751035 -0.84917344 17 O 0.09318392 -3.09212851 0.58742010 18 C 0.51774740 -3.21603547 1.75238858 19 C 1.98193760 -3.07768264 2.07801021 20 H 2.14432957 -2.88793648 3.14332354 21 H 2.48310519 -4.02165944 1.81640998 22 H 2.42113136 -2.27868941 1.47271595 23 C -0.44635062 -3.53809955 2.85926415 24 H -1.45068858 -3.70174289 2.46309077 25 C -2.55795379 1.52038429 -0.73644849 26 O 3.65240347 -4.10404235 -0.85338152 27 H -2.83500883 -2.72846547 -0.37032868 28 H 0.48696292 -3.99037177 -1.93806830 Total System Charge 0.00000 Bonding info available! *** GOStep4 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000169 0.000032 0.000321 2 C 0.000283 0.001121 -0.000841 3 O -0.000143 -0.000499 0.000301 4 Br 0.002784 -0.001732 0.001439 5 Ru -0.002417 0.003219 -0.000518 6 Ru -0.003595 -0.000178 0.000148 7 Br 0.000556 0.002148 0.001047 8 O 0.000301 -0.000359 -0.000817 9 C 0.000656 -0.001567 0.001435 10 Br -0.000977 -0.001429 -0.001504 11 Br 0.000542 -0.000728 -0.000424 12 O -0.001366 -0.000179 -0.000788 13 H -0.000066 0.000347 -0.000147 14 C 0.003827 -0.000101 0.001497 15 C 0.001759 0.000279 0.000656 16 O 0.000294 -0.000270 0.000024 17 O 0.005752 0.000520 -0.002517 18 C -0.005139 0.002021 0.001638 19 C 0.000333 -0.000713 -0.002091 20 H -0.000179 0.000030 -0.000034 21 H 0.000292 -0.000271 -0.000202 22 H -0.000172 0.000095 -0.001459 23 C 0.000572 -0.000415 0.001302 24 H 0.000442 -0.000022 -0.000163 25 C -0.000173 0.000893 -0.000254 26 O -0.000812 0.000001 0.000346 27 H -0.003497 -0.001725 0.001304 28 H 0.000313 -0.000518 0.000300 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.10075E-02, dE(actual): -0.76645E-03, Trust radius: 0.124374, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 4 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90174547 Hartree energy change -0.00076645 0.00028000 F constrained gradient max 0.00574906 0.00100000 F constrained gradient rms 0.00149584 0.00066667 F gradient max 0.00574920 gradient rms 0.00149584 cart. step max 0.14531711 0.01000000 F cart. step rms 0.04437257 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.05501223 -4.53214273 3.36838712 2 C -0.14367456 1.73385998 -2.25825380 3 O 0.25477662 2.23073820 -3.21004321 4 Br 1.74925244 -0.04886072 -0.26671501 5 Ru -0.78026083 0.87012296 -0.56313566 6 Ru 1.05666876 -2.60242178 -1.37010420 7 Br -0.13357659 3.06244524 0.70362648 8 O -1.37403024 -0.39636936 2.24247869 9 C -1.18351577 0.05168780 1.20342738 10 Br -1.35452308 -1.41433680 -1.89439948 11 Br -3.72321626 -3.27514856 0.66714130 12 O 1.98120818 -1.94095176 -4.19279063 13 H -0.49976386 -2.83938752 3.57773130 14 C 1.62318466 -2.19128246 -3.11918941 15 C 2.67209312 -3.51179800 -1.06334508 16 O -3.62940012 1.94192963 -0.89089030 17 O 0.10277581 -3.11723600 0.59224792 18 C 0.52434369 -3.25342565 1.75832724 19 C 1.97193397 -3.05510741 2.12550823 20 H 2.09856783 -2.89547374 3.20056020 21 H 2.52456280 -3.96428773 1.84605446 22 H 2.38770159 -2.21467494 1.56206359 23 C -0.44178769 -3.65025895 2.83809875 24 H -1.43180887 -3.84706000 2.42159901 25 C -2.55576892 1.53426543 -0.77096362 26 O 3.66400148 -4.09397368 -0.89080502 27 H -2.80493746 -2.66916498 -0.30350141 28 H 0.48093384 -3.98382249 -1.93422065 Total System Charge 0.00000 Bonding info available! *** GOStep5 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000057 0.000047 -0.000282 2 C -0.000502 0.000405 -0.000052 3 O 0.000126 -0.000142 -0.000032 4 Br 0.002834 0.000699 0.001013 5 Ru -0.001666 0.003198 0.000494 6 Ru 0.002863 -0.000474 0.001298 7 Br 0.000424 0.001615 0.000730 8 O -0.000347 0.000989 -0.000940 9 C -0.000018 0.000266 0.000581 10 Br -0.001166 -0.000215 -0.002713 11 Br 0.001349 -0.000757 0.000141 12 O 0.001209 -0.000082 0.000869 13 H 0.000176 -0.000539 -0.000614 14 C -0.002247 -0.000896 -0.001846 15 C 0.000561 -0.001044 -0.001023 16 O 0.000151 0.000094 0.000061 17 O -0.001771 -0.000344 -0.002105 18 C 0.000503 0.000139 0.001574 19 C 0.000401 -0.000606 0.001078 20 H 0.000417 0.000272 0.000074 21 H -0.000373 -0.000101 0.000332 22 H -0.000498 -0.000323 0.000493 23 C 0.000941 0.000235 0.000433 24 H 0.000024 -0.000300 -0.000262 25 C 0.000104 -0.000106 -0.000415 26 O -0.000125 0.000374 0.000281 27 H -0.003465 -0.001735 0.001634 28 H 0.000150 -0.000668 -0.000804 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.49852E-03, dE(actual): -0.32405E-03, Trust radius: 0.124374, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 5 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90206952 Hartree energy change -0.00032405 0.00028000 F constrained gradient max 0.00346329 0.00100000 F constrained gradient rms 0.00108424 0.00066667 F gradient max 0.00346352 gradient rms 0.00108424 cart. step max 0.14668394 0.01000000 F cart. step rms 0.03058499 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.02401173 -4.51888418 3.37225636 2 C -0.13331279 1.72971107 -2.23248011 3 O 0.26824011 2.24601016 -3.17270498 4 Br 1.75497256 -0.06971810 -0.27086630 5 Ru -0.77647666 0.83514210 -0.55729941 6 Ru 1.05374917 -2.61918971 -1.37661477 7 Br -0.14383010 3.00209294 0.75347518 8 O -1.37100527 -0.48844624 2.22087512 9 C -1.18305278 -0.01839245 1.19061983 10 Br -1.34070993 -1.41761578 -1.93468952 11 Br -3.76649638 -3.12846463 0.65970370 12 O 1.98774807 -1.95528901 -4.19513222 13 H -0.49976973 -2.83396709 3.57466574 14 C 1.63004718 -2.20846358 -3.12201429 15 C 2.66339943 -3.53509406 -1.06449952 16 O -3.62875300 1.90000152 -0.87568879 17 O 0.09358463 -3.11792916 0.58943646 18 C 0.52443706 -3.23961569 1.75371346 19 C 1.96644053 -3.00250575 2.11837440 20 H 2.08932635 -2.84099691 3.19347301 21 H 2.54286491 -3.89603718 1.83707286 22 H 2.35952055 -2.15041134 1.55624434 23 C -0.43024657 -3.64762051 2.83893319 24 H -1.41845298 -3.86445904 2.42856169 25 C -2.55354204 1.49513378 -0.75936562 26 O 3.65218685 -4.12212969 -0.88903073 27 H -2.80566317 -2.60742943 -0.31879728 28 H 0.46953404 -3.99756806 -1.93932762 Total System Charge 0.00000 Bonding info available! *** GOStep6 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000278 0.000189 -0.000298 2 C -0.000404 -0.000837 0.000762 3 O 0.000146 0.000315 -0.000312 4 Br 0.002049 0.000242 0.001483 5 Ru -0.001184 0.002774 0.000331 6 Ru 0.002114 -0.001969 0.001825 7 Br 0.000239 0.000771 0.000270 8 O -0.000420 -0.000530 0.000663 9 C 0.000363 0.000811 -0.001777 10 Br -0.000769 0.000633 -0.002915 11 Br 0.000531 -0.000162 -0.000641 12 O 0.000702 -0.000158 0.000372 13 H 0.000193 -0.000273 -0.000400 14 C -0.001289 -0.000169 -0.000625 15 C -0.000043 0.000166 -0.002152 16 O -0.000501 0.000297 0.000022 17 O -0.002947 0.001178 -0.000699 18 C 0.001823 -0.001467 0.000479 19 C 0.000204 0.000672 0.001091 20 H 0.000401 0.000397 -0.000028 21 H -0.000628 -0.000038 0.000322 22 H -0.000223 -0.000260 0.000789 23 C 0.000777 0.000514 -0.000362 24 H 0.000491 -0.000194 0.000058 25 C 0.001391 -0.000623 -0.000263 26 O 0.000137 -0.000009 0.000528 27 H -0.003241 -0.001719 0.002117 28 H -0.000190 -0.000552 -0.000638 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.29186E-03, dE(actual): -0.28975E-03, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 6 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90235927 Hartree energy change -0.00028975 0.00028000 F constrained gradient max 0.00323452 0.00100000 F constrained gradient rms 0.00106429 0.00066667 F gradient max 0.00323449 gradient rms 0.00106429 cart. step max 0.21139864 0.01000000 F cart. step rms 0.04809883 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.07496633 -4.48766830 3.37309943 2 C -0.16755275 1.73137264 -2.22712127 3 O 0.23151042 2.26360293 -3.15922951 4 Br 1.73750925 -0.04200374 -0.28082485 5 Ru -0.80674209 0.80767328 -0.56750664 6 Ru 1.07235167 -2.60656604 -1.36991856 7 Br -0.22241281 2.96842025 0.76781939 8 O -1.37977993 -0.54137529 2.20123972 9 C -1.20404109 -0.06320683 1.17293326 10 Br -1.31605029 -1.42708806 -1.97949779 11 Br -3.75791314 -2.91706599 0.70193279 12 O 2.02275690 -1.94250589 -4.18203861 13 H -0.43753485 -2.77662536 3.58656059 14 C 1.66922810 -2.19866585 -3.10827526 15 C 2.68102047 -3.50902143 -1.02140499 16 O -3.67922253 1.81409544 -0.88906457 17 O 0.09101536 -3.10435077 0.58853177 18 C 0.52839706 -3.24225811 1.74713540 19 C 1.98749032 -3.08868651 2.08440698 20 H 2.13714138 -2.94135653 3.15795515 21 H 2.50871265 -4.01058326 1.78716741 22 H 2.41792566 -2.25675563 1.51874513 23 C -0.43312821 -3.59073492 2.84766612 24 H -1.44062862 -3.74072271 2.45491527 25 C -2.59597664 1.43249068 -0.77141648 26 O 3.66979546 -4.08985717 -0.82617148 27 H -2.75953914 -2.52196906 -0.29804349 28 H 0.50136203 -3.99072379 -1.93070071 Total System Charge 0.00000 Bonding info available! *** GOStep7 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000391 0.000374 -0.000081 2 C 0.000282 -0.000537 0.000944 3 O -0.000366 -0.000209 0.000398 4 Br 0.000458 0.000991 -0.000145 5 Ru -0.000452 0.000760 -0.000186 6 Ru 0.000503 -0.000442 0.001567 7 Br -0.000015 -0.000431 -0.000442 8 O -0.000376 -0.001999 -0.000202 9 C -0.000070 0.001467 -0.001565 10 Br 0.000589 0.001629 -0.002551 11 Br 0.001431 0.000234 -0.000775 12 O -0.000617 0.000290 0.000112 13 H -0.000087 0.000175 -0.000021 14 C 0.000342 -0.000872 0.000871 15 C -0.000591 0.000895 0.000360 16 O 0.000367 -0.000141 0.000101 17 O -0.000199 -0.000883 0.001403 18 C 0.001461 0.000387 -0.001020 19 C 0.000064 0.000022 -0.000904 20 H -0.000387 -0.000027 -0.000083 21 H -0.000072 -0.000315 -0.000154 22 H 0.000159 -0.000325 -0.000132 23 C -0.000325 0.000143 -0.001075 24 H 0.000172 0.000196 0.000297 25 C 0.001150 -0.000261 -0.000049 26 O -0.000474 0.000191 0.000522 27 H -0.002889 -0.001594 0.002863 28 H -0.000452 0.000282 -0.000053 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.27870E-03, dE(actual): -0.13447E-03, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 7 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90249374 Hartree energy change -0.00013447 0.00028000 T constrained gradient max 0.00288734 0.00100000 F constrained gradient rms 0.00085838 0.00066667 F gradient max 0.00288682 gradient rms 0.00085838 cart. step max 0.08466547 0.01000000 F cart. step rms 0.02856982 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.08934609 -4.50880979 3.35236051 2 C -0.18981456 1.72265719 -2.23132045 3 O 0.19139488 2.25700250 -3.16980623 4 Br 1.75449746 -0.04635041 -0.31387336 5 Ru -0.79556858 0.79436832 -0.56074999 6 Ru 1.09074570 -2.61860557 -1.38288273 7 Br -0.20300448 2.96461604 0.75416636 8 O -1.29511446 -0.51591787 2.24071625 9 C -1.15143966 -0.05736248 1.19894989 10 Br -1.29951086 -1.43811860 -1.97467868 11 Br -3.79066500 -2.83614581 0.69454315 12 O 2.02102338 -1.95756632 -4.20295073 13 H -0.49341227 -2.80710558 3.56513166 14 C 1.67825959 -2.21218855 -3.12520250 15 C 2.69968960 -3.52282180 -1.03793029 16 O -3.68417950 1.77132018 -0.83529141 17 O 0.10368517 -3.11466692 0.57422793 18 C 0.52014856 -3.24228320 1.74187157 19 C 1.96714467 -3.04678971 2.10918105 20 H 2.09039249 -2.90223091 3.18646727 21 H 2.52401286 -3.94928134 1.81702121 22 H 2.38311819 -2.19790776 1.55742827 23 C -0.45549943 -3.61738440 2.82266554 24 H -1.45161869 -3.78773242 2.40929369 25 C -2.59489714 1.40201077 -0.73505998 26 O 3.68789888 -4.10692594 -0.84869286 27 H -2.75477658 -2.49440518 -0.28846052 28 H 0.51756418 -4.00351045 -1.93823040 Total System Charge 0.00000 Bonding info available! *** GOStep8 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000175 0.000248 0.000342 2 C 0.000297 0.000256 0.001636 3 O -0.000115 -0.000193 -0.000360 4 Br 0.000035 0.000786 -0.000305 5 Ru 0.000224 -0.000441 -0.001025 6 Ru 0.001521 -0.002228 0.000744 7 Br -0.000137 -0.000759 -0.000703 8 O 0.000162 -0.001227 -0.002028 9 C -0.000666 0.001592 0.001650 10 Br 0.000836 0.001930 -0.002385 11 Br 0.000159 -0.000053 -0.000796 12 O -0.000642 0.000210 -0.000532 13 H -0.000159 0.000386 0.000315 14 C 0.000291 -0.000078 0.000822 15 C -0.001135 0.001348 0.000373 16 O -0.000046 -0.000065 0.000027 17 O -0.000093 0.000125 0.000614 18 C 0.001501 0.000138 -0.000656 19 C -0.000127 0.000102 -0.000787 20 H -0.000490 -0.000043 -0.000013 21 H -0.000021 -0.000050 0.000219 22 H 0.000376 -0.000198 0.000257 23 C -0.000540 -0.000334 -0.000737 24 H 0.000142 0.000155 0.000314 25 C 0.001049 -0.000177 0.000357 26 O 0.000200 -0.000343 -0.000081 27 H -0.002282 -0.001512 0.002731 28 H -0.000514 0.000426 0.000009 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.17229E-03, dE(actual): -0.23202E-03, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 8 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90272576 Hartree energy change -0.00023202 0.00028000 T constrained gradient max 0.00272073 0.00100000 F constrained gradient rms 0.00086932 0.00066667 F gradient max 0.00271953 gradient rms 0.00086932 cart. step max 0.21129761 0.01000000 F cart. step rms 0.04776411 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.06788827 -4.58993221 3.30318959 2 C -0.21329445 1.69611560 -2.24934078 3 O 0.15773574 2.22852616 -3.19299539 4 Br 1.76062639 -0.05375066 -0.33643687 5 Ru -0.79098403 0.77790112 -0.56241928 6 Ru 1.10389522 -2.63185646 -1.39179385 7 Br -0.19535031 2.96529111 0.71939861 8 O -1.20902335 -0.46132632 2.28427721 9 C -1.10296484 -0.03999118 1.22196220 10 Br -1.28451128 -1.45187933 -1.97566509 11 Br -3.77485529 -2.62484820 0.76577906 12 O 2.05224115 -1.97074366 -4.20603367 13 H -0.55735263 -2.91556102 3.55261754 14 C 1.70342044 -2.22553600 -3.13024964 15 C 2.71035251 -3.53765249 -1.03584220 16 O -3.69497498 1.72082460 -0.80519921 17 O 0.09834788 -3.13634246 0.55635744 18 C 0.49811012 -3.25429135 1.73102965 19 C 1.92697579 -2.98095720 2.11905540 20 H 2.03303582 -2.85576149 3.20056071 21 H 2.54266483 -3.83814613 1.80889797 22 H 2.29276391 -2.09420941 1.59075827 23 C -0.47032136 -3.70378099 2.79084171 24 H -1.45186717 -3.91229415 2.36009273 25 C -2.60023220 1.36493129 -0.71661875 26 O 3.69698404 -4.12306143 -0.84236651 27 H -2.71902231 -2.40550085 -0.23280119 28 H 0.53621694 -4.01830291 -1.94816150 Total System Charge 0.00000 Bonding info available! *** GOStep9 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000230 -0.000083 0.000774 2 C 0.000162 -0.000127 0.001113 3 O 0.000155 0.000032 -0.000365 4 Br -0.000957 -0.000079 -0.000236 5 Ru 0.000853 -0.000935 -0.000559 6 Ru 0.001529 -0.003218 0.000270 7 Br -0.000276 -0.001301 -0.000958 8 O -0.000436 -0.000797 -0.000842 9 C -0.000437 0.002024 0.000699 10 Br 0.001199 0.002882 -0.001916 11 Br 0.000072 0.000684 -0.000496 12 O -0.000680 0.000063 -0.000669 13 H -0.000003 0.000171 0.000320 14 C 0.000581 0.000504 0.000506 15 C -0.001293 0.001096 0.000725 16 O -0.000565 0.000139 -0.000047 17 O 0.001688 0.001462 -0.000568 18 C -0.001204 0.001468 0.000597 19 C -0.000028 0.000120 -0.001990 20 H -0.000504 -0.000065 -0.000024 21 H 0.000264 -0.000047 0.000201 22 H 0.000278 -0.000091 0.000280 23 C 0.000219 -0.002301 0.000202 24 H 0.000031 0.000046 0.000120 25 C 0.000916 -0.000449 0.000418 26 O 0.000413 -0.000418 -0.000493 27 H -0.001425 -0.001221 0.002825 28 H -0.000322 0.000440 0.000113 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.23670E-03, dE(actual): -0.15061E-03, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 9 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90287637 Hartree energy change -0.00015061 0.00028000 T constrained gradient max 0.00319659 0.00100000 F constrained gradient rms 0.00097133 0.00066667 F gradient max 0.00319631 gradient rms 0.00097133 cart. step max 0.05630275 0.01000000 F cart. step rms 0.01751710 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.11011833 -4.56803923 3.30332445 2 C -0.23838828 1.69277764 -2.25434478 3 O 0.12041722 2.22930151 -3.20023800 4 Br 1.76393413 -0.04662394 -0.34604124 5 Ru -0.79222698 0.77833647 -0.55637602 6 Ru 1.11074891 -2.62781278 -1.39549958 7 Br -0.19452457 2.97445514 0.71241606 8 O -1.15272059 -0.44065995 2.30734248 9 C -1.07255470 -0.03327493 1.23677588 10 Br -1.28344229 -1.45533384 -1.96715075 11 Br -3.78637457 -2.66704913 0.74310647 12 O 2.08475580 -1.97417087 -4.20275348 13 H -0.55623868 -2.87918383 3.54104068 14 C 1.71416609 -2.22442743 -3.13343392 15 C 2.71823528 -3.53344014 -1.03897262 16 O -3.70344761 1.70711089 -0.77261584 17 O 0.10256283 -3.13911839 0.54951468 18 C 0.49636902 -3.25963948 1.72601880 19 C 1.92678521 -3.00238788 2.12082416 20 H 2.03228979 -2.87130105 3.20175030 21 H 2.53240102 -3.86904802 1.81726412 22 H 2.30484155 -2.12384776 1.58715709 23 C -0.48745262 -3.67445018 2.78508673 24 H -1.47233107 -3.86046202 2.35144396 25 C -2.60682581 1.35521716 -0.69400638 26 O 3.70645275 -4.11503566 -0.84346590 27 H -2.72594548 -2.42735998 -0.24683250 28 H 0.54936029 -4.01666835 -1.95244066 Total System Charge 0.00000 Bonding info available! *** GOStep10 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000021 0.000128 0.000175 2 C 0.000142 -0.000939 -0.000516 3 O 0.000130 0.000409 0.000282 4 Br -0.000786 -0.000080 -0.000384 5 Ru 0.000994 0.000492 0.000257 6 Ru 0.002175 -0.000493 0.000853 7 Br -0.000139 -0.000872 -0.000621 8 O 0.000279 -0.000553 0.000957 9 C -0.000331 0.001263 -0.000486 10 Br 0.001238 0.002589 -0.001801 11 Br -0.000633 0.000081 -0.000606 12 O 0.000598 0.000029 0.000628 13 H -0.000261 0.000176 0.000334 14 C -0.001763 -0.000109 -0.001338 15 C -0.000933 -0.000643 0.000825 16 O -0.000055 0.000193 0.000005 17 O 0.000713 0.001533 -0.000805 18 C 0.000128 -0.002447 -0.000558 19 C -0.000315 0.000869 -0.000463 20 H 0.000045 0.000043 0.000173 21 H -0.000091 -0.000112 0.000164 22 H 0.000134 -0.000068 0.000049 23 C -0.000181 -0.000240 0.000624 24 H -0.000008 0.000108 -0.000008 25 C -0.000112 -0.000545 0.000208 26 O 0.000275 0.000246 -0.000492 27 H -0.001398 -0.001344 0.002545 28 H 0.000175 0.000286 0.000001 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.10323E-03, dE(actual): -0.58207E-04, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 10 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90293458 Hartree energy change -0.00005821 0.00028000 T constrained gradient max 0.00257092 0.00100000 F constrained gradient rms 0.00081868 0.00066667 F gradient max 0.00257032 gradient rms 0.00081868 cart. step max 0.02686601 0.01000000 F cart. step rms 0.00828166 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.11468186 -4.55578726 3.30381057 2 C -0.23660465 1.69685109 -2.25049901 3 O 0.12377731 2.22795399 -3.19883457 4 Br 1.76013174 -0.04846898 -0.33677885 5 Ru -0.79562028 0.77724378 -0.55698290 6 Ru 1.10610165 -2.62601808 -1.39525399 7 Br -0.19966662 2.96806562 0.72362200 8 O -1.16932068 -0.45177431 2.30012349 9 C -1.08190800 -0.04217175 1.23157507 10 Br -1.28752920 -1.45524066 -1.97151487 11 Br -3.76602245 -2.69288331 0.74944162 12 O 2.08946122 -1.96918745 -4.19842510 13 H -0.54249040 -2.86256154 3.54628593 14 C 1.71886233 -2.22049712 -3.12926910 15 C 2.71394635 -3.53132872 -1.03819760 16 O -3.70308266 1.71539822 -0.78064739 17 O 0.09853041 -3.13464031 0.55123294 18 C 0.49635680 -3.25181563 1.72676951 19 C 1.93131491 -3.01156161 2.11594643 20 H 2.04382346 -2.88225905 3.19630435 21 H 2.52532189 -3.88474734 1.80840537 22 H 2.31622118 -2.13694822 1.58075560 23 C -0.48612843 -3.65757536 2.78942491 24 H -1.47477489 -3.83359601 2.36033241 25 C -2.60771457 1.36060464 -0.69926386 26 O 3.69893871 -4.11761147 -0.84080156 27 H -2.72298262 -2.43634915 -0.25469850 28 H 0.54646765 -4.01523001 -1.95396870 Total System Charge 0.00000 Bonding info available! *** GOStep11 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000071 0.000136 -0.000005 2 C 0.000281 0.000282 -0.000121 3 O 0.000019 -0.000201 0.000062 4 Br -0.000487 0.000065 -0.000060 5 Ru 0.000304 -0.000560 0.000132 6 Ru -0.000003 -0.000573 0.000411 7 Br -0.000080 -0.000695 -0.000500 8 O 0.000107 -0.000011 -0.000771 9 C 0.000254 0.000274 0.000965 10 Br 0.001053 0.002286 -0.001840 11 Br -0.000097 0.000060 -0.000319 12 O -0.000098 0.000019 0.000146 13 H -0.000082 0.000213 -0.000089 14 C 0.000338 -0.000171 -0.000284 15 C 0.000156 0.000181 -0.000070 16 O 0.000372 -0.000161 0.000053 17 O 0.000115 0.000551 -0.000288 18 C 0.000123 -0.000168 -0.000266 19 C -0.000202 0.000054 0.000137 20 H 0.000193 0.000000 0.000151 21 H -0.000003 -0.000112 0.000166 22 H -0.000113 -0.000072 -0.000120 23 C 0.000044 -0.000334 0.000189 24 H -0.000094 0.000059 -0.000076 25 C -0.000388 0.000300 -0.000023 26 O -0.000150 -0.000133 -0.000166 27 H -0.001568 -0.001336 0.002472 28 H 0.000075 0.000044 0.000115 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.44813E-04, dE(actual): -0.45814E-04, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 11 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90298039 Hartree energy change -0.00004581 0.00028000 T constrained gradient max 0.00245759 0.00100000 F constrained gradient rms 0.00055327 0.00066667 T gradient max 0.00245737 gradient rms 0.00055327 cart. step max 0.03652559 0.01000000 F cart. step rms 0.00679197 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.11911101 -4.55748566 3.29828622 2 C -0.24584448 1.69742027 -2.25098731 3 O 0.11079905 2.23158296 -3.19913870 4 Br 1.75784189 -0.04792628 -0.33795267 5 Ru -0.79960761 0.77204467 -0.55887461 6 Ru 1.10724509 -2.62694742 -1.39486635 7 Br -0.20994973 2.96106861 0.72911191 8 O -1.16606142 -0.45382106 2.30016243 9 C -1.08301741 -0.04942426 1.22918452 10 Br -1.28411432 -1.45877813 -1.97852520 11 Br -3.75514434 -2.65635772 0.75413620 12 O 2.10018990 -1.97086033 -4.19474453 13 H -0.53207113 -2.86229012 3.55208988 14 C 1.72558627 -2.22141598 -3.12668396 15 C 2.71429214 -3.53255067 -1.03371626 16 O -3.70849757 1.70676486 -0.78124472 17 O 0.09644785 -3.13672251 0.55106915 18 C 0.49591318 -3.25146955 1.72641276 19 C 1.93247235 -3.01712481 2.11344140 20 H 2.04809153 -2.89557794 3.19420509 21 H 2.52373966 -3.88895901 1.79728058 22 H 2.31769475 -2.13937968 1.58345854 23 C -0.48574302 -3.65336192 2.79069055 24 H -1.47744665 -3.81974313 2.36500649 25 C -2.61301624 1.35180788 -0.70028190 26 O 3.69904142 -4.11804959 -0.83255506 27 H -2.71824975 -2.41794280 -0.26145098 28 H 0.54924788 -4.01663669 -1.95461929 Total System Charge 0.00000 Bonding info available! *** GOStep12 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000039 0.000137 -0.000094 2 C -0.000084 0.000220 -0.000001 3 O 0.000148 -0.000075 -0.000213 4 Br -0.000441 0.000266 -0.000001 5 Ru 0.000599 -0.000677 0.000419 6 Ru -0.000206 0.000021 0.000091 7 Br -0.000035 -0.000554 -0.000321 8 O 0.000099 -0.000046 -0.000204 9 C -0.000012 -0.000047 -0.000009 10 Br 0.001054 0.002174 -0.001789 11 Br 0.000260 0.000303 -0.000234 12 O 0.000016 0.000065 -0.000233 13 H -0.000028 0.000143 -0.000224 14 C 0.000314 -0.000237 0.000243 15 C 0.000078 -0.000069 -0.000272 16 O -0.000145 0.000141 0.000026 17 O -0.000462 -0.000126 -0.000041 18 C 0.000241 0.000553 0.000110 19 C -0.000056 -0.000220 0.000348 20 H 0.000137 -0.000035 0.000048 21 H -0.000010 -0.000131 0.000103 22 H -0.000118 -0.000086 -0.000106 23 C 0.000139 -0.000258 -0.000091 24 H -0.000081 0.000050 -0.000007 25 C 0.000078 -0.000017 -0.000095 26 O 0.000038 -0.000122 0.000058 27 H -0.001527 -0.001246 0.002400 28 H 0.000043 -0.000126 0.000090 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.24330E-04, dE(actual): -0.45301E-04, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 12 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90302569 Hartree energy change -0.00004530 0.00028000 T constrained gradient max 0.00238532 0.00100000 F constrained gradient rms 0.00051489 0.00066667 T gradient max 0.00238521 gradient rms 0.00051489 cart. step max 0.02100639 0.01000000 F cart. step rms 0.00734367 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.12034472 -4.57045887 3.28650391 2 C -0.25368178 1.69688812 -2.25371286 3 O 0.09645080 2.23379588 -3.20271267 4 Br 1.75691798 -0.05098047 -0.33664078 5 Ru -0.80114706 0.76961753 -0.56049955 6 Ru 1.10692247 -2.63018564 -1.39343473 7 Br -0.21318917 2.96011209 0.73025877 8 O -1.15551932 -0.43729520 2.30799230 9 C -1.07794792 -0.04699085 1.23119975 10 Br -1.28196894 -1.46452673 -1.97957755 11 Br -3.73652652 -2.64272284 0.75655779 12 O 2.10922397 -1.97384248 -4.18960772 13 H -0.52210343 -2.87631562 3.56292002 14 C 1.73215977 -2.22344358 -3.12218523 15 C 2.71253325 -3.53732313 -1.02729450 16 O -3.70956567 1.70649405 -0.78080838 17 O 0.09148784 -3.14333015 0.55085879 18 C 0.49229685 -3.25264267 1.72618923 19 C 1.92902344 -3.01256472 2.10952927 20 H 2.04905944 -2.90516026 3.19103826 21 H 2.52565001 -3.87411395 1.77627419 22 H 2.30415284 -2.12388038 1.59026706 23 C -0.48542947 -3.65825019 2.79199174 24 H -1.48033926 -3.81592352 2.37064291 25 C -2.61463818 1.34996697 -0.70035071 26 O 3.69473728 -4.12518677 -0.82114535 27 H -2.71787805 -2.40436826 -0.27887252 28 H 0.55039185 -4.01950440 -1.95648726 Total System Charge 0.00000 Bonding info available! *** GOStep13 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000054 0.000071 -0.000162 2 C 0.000067 0.000355 -0.000417 3 O -0.000041 -0.000105 -0.000066 4 Br -0.000229 0.000019 0.000147 5 Ru 0.000051 -0.000717 0.000653 6 Ru -0.000822 0.000544 -0.000313 7 Br 0.000074 -0.000049 0.000145 8 O -0.000044 0.000457 0.000765 9 C 0.000324 -0.000542 -0.001307 10 Br 0.001221 0.001469 -0.001563 11 Br 0.000592 0.000277 -0.000078 12 O -0.000208 -0.000082 -0.000271 13 H 0.000045 -0.000092 -0.000333 14 C 0.000792 -0.000043 0.000603 15 C 0.000634 -0.000147 -0.000252 16 O 0.000048 0.000090 0.000024 17 O -0.000405 -0.000570 0.000412 18 C -0.000402 0.000979 0.000461 19 C 0.000238 -0.000221 0.000069 20 H -0.000031 -0.000020 -0.000166 21 H -0.000029 -0.000171 -0.000115 22 H -0.000047 -0.000099 -0.000051 23 C 0.000337 -0.000165 -0.000308 24 H -0.000107 -0.000006 0.000068 25 C -0.000173 0.000294 -0.000201 26 O -0.000245 -0.000114 0.000242 27 H -0.001558 -0.001109 0.002006 28 H -0.000029 -0.000303 0.000008 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.33921E-04, dE(actual): -0.49753E-04, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 13 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90307545 Hartree energy change -0.00004975 0.00028000 T constrained gradient max 0.00199163 0.00100000 F constrained gradient rms 0.00053547 0.00066667 T gradient max 0.00199207 gradient rms 0.00053547 cart. step max 0.04009551 0.01000000 F cart. step rms 0.00964683 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.12955188 -4.57206477 3.28057007 2 C -0.26379823 1.69678254 -2.24922034 3 O 0.08019585 2.24131721 -3.19608515 4 Br 1.76026681 -0.05473382 -0.34436660 5 Ru -0.80115568 0.76008799 -0.55831932 6 Ru 1.11047273 -2.63643026 -1.39480989 7 Br -0.21858898 2.94954701 0.74021891 8 O -1.14129388 -0.44162235 2.31392676 9 C -1.06903337 -0.05835736 1.23450106 10 Br -1.27474310 -1.47260345 -1.98427728 11 Br -3.73561573 -2.60262733 0.73837937 12 O 2.11141312 -1.98219282 -4.19161991 13 H -0.51269704 -2.87611327 3.56999889 14 C 1.73388391 -2.23022834 -3.12407192 15 C 2.71562863 -3.54439433 -1.02805835 16 O -3.71301997 1.68802989 -0.76924429 17 O 0.09333421 -3.15095066 0.55013808 18 C 0.49273826 -3.25303573 1.72667732 19 C 1.92782512 -3.00575034 2.11185315 20 H 2.04745555 -2.90977012 3.19431057 21 H 2.53215327 -3.85691119 1.76671639 22 H 2.29463913 -2.10731357 1.60305136 23 C -0.48667239 -3.65253178 2.79319639 24 H -1.48402602 -3.79856769 2.37353836 25 C -2.61687206 1.33489187 -0.69196987 26 O 3.69752847 -4.13228490 -0.82069767 27 H -2.72240198 -2.37896236 -0.30763655 28 H 0.55266357 -4.02534609 -1.95780536 Total System Charge 0.00000 Bonding info available! *** GOStep14 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000061 -0.000001 -0.000109 2 C -0.000009 0.000438 -0.000710 3 O -0.000082 -0.000152 0.000159 4 Br -0.000120 -0.000080 0.000032 5 Ru -0.000307 -0.000934 0.000734 6 Ru -0.000374 0.000973 -0.000350 7 Br 0.000142 0.000395 0.000485 8 O -0.000079 0.000958 0.000094 9 C 0.000451 -0.001266 -0.000707 10 Br 0.001522 0.000809 -0.001307 11 Br 0.000643 0.000439 -0.000143 12 O -0.000074 -0.000218 0.000033 13 H 0.000013 -0.000121 -0.000109 14 C 0.000150 0.000183 0.000292 15 C 0.000577 -0.000339 -0.000251 16 O 0.000194 -0.000030 0.000058 17 O -0.000900 -0.000671 0.000439 18 C -0.000003 0.000069 0.000424 19 C 0.000295 0.000078 0.000153 20 H -0.000151 -0.000014 -0.000243 21 H -0.000145 -0.000125 -0.000145 22 H 0.000078 -0.000102 0.000089 23 C 0.000193 0.000408 -0.000507 24 H 0.000008 -0.000000 0.000158 25 C -0.000232 0.000541 -0.000323 26 O -0.000289 -0.000015 0.000280 27 H -0.001428 -0.000918 0.001577 28 H -0.000135 -0.000306 -0.000105 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.30629E-04, dE(actual): -0.68216E-04, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 14 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90314366 Hartree energy change -0.00006822 0.00028000 T constrained gradient max 0.00156374 0.00100000 F constrained gradient rms 0.00050812 0.00066667 T gradient max 0.00156438 gradient rms 0.00050812 cart. step max 0.02775116 0.01000000 F cart. step rms 0.00728983 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.13439255 -4.57742167 3.27498986 2 C -0.26438154 1.69549394 -2.24644247 3 O 0.07787201 2.24424405 -3.19169280 4 Br 1.76590741 -0.05846969 -0.34966564 5 Ru -0.79718000 0.75709861 -0.55578796 6 Ru 1.11132063 -2.64101033 -1.39531183 7 Br -0.21357282 2.94854101 0.74199044 8 O -1.13318324 -0.44544934 2.31768774 9 C -1.06331260 -0.06186659 1.23795278 10 Br -1.27303347 -1.47843734 -1.98021911 11 Br -3.74034509 -2.60505844 0.71510803 12 O 2.09880635 -1.98895862 -4.19742983 13 H -0.50962419 -2.88232839 3.57829108 14 C 1.72726369 -2.23606791 -3.12747797 15 C 2.71707837 -3.54910094 -1.03212977 16 O -3.70958333 1.68444099 -0.76009856 17 O 0.09735461 -3.15396383 0.55240652 18 C 0.49375068 -3.25008459 1.73032027 19 C 1.92681396 -2.99505630 2.11803050 20 H 2.04608219 -2.91001207 3.20144617 21 H 2.53993208 -3.83517181 1.76201063 22 H 2.28426454 -2.08698476 1.61925633 23 C -0.48732107 -3.65217911 2.79486851 24 H -1.48503535 -3.79163758 2.37366444 25 C -2.61362124 1.32987522 -0.68490516 26 O 3.70073863 -4.13490221 -0.82679799 27 H -2.73261562 -2.36798132 -0.33538771 28 H 0.55074526 -4.02968701 -1.95578231 Total System Charge 0.00000 Bonding info available! *** GOStep15 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000009 -0.000115 0.000085 2 C -0.000421 -0.000133 -0.000349 3 O 0.000185 0.000272 -0.000179 4 Br 0.000118 -0.000355 -0.000062 5 Ru -0.000023 -0.000261 0.000325 6 Ru -0.000113 0.001092 -0.000388 7 Br 0.000241 0.000904 0.000738 8 O 0.000095 0.000586 0.001202 9 C 0.000000 -0.000945 -0.001579 10 Br 0.001625 -0.000038 -0.000920 11 Br 0.000452 0.000301 -0.000152 12 O 0.000013 -0.000200 -0.000261 13 H 0.000065 -0.000096 0.000040 14 C -0.000236 0.000328 0.000472 15 C -0.000102 -0.000487 -0.000289 16 O -0.000264 0.000376 -0.000032 17 O -0.000680 -0.000770 0.000539 18 C -0.000136 0.000697 0.000297 19 C 0.000318 -0.000112 -0.000030 20 H -0.000201 -0.000042 -0.000194 21 H -0.000054 -0.000045 -0.000068 22 H 0.000072 -0.000064 0.000123 23 C 0.000091 0.000223 -0.000516 24 H 0.000036 -0.000020 0.000128 25 C 0.000266 -0.000240 -0.000064 26 O 0.000096 0.000024 0.000267 27 H -0.001309 -0.000673 0.000994 28 H -0.000144 -0.000207 -0.000127 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.28217E-04, dE(actual): -0.41588E-04, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 15 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90318525 Hartree energy change -0.00004159 0.00028000 T constrained gradient max 0.00163351 0.00100000 F constrained gradient rms 0.00048208 0.00066667 T gradient max 0.00163306 gradient rms 0.00048208 cart. step max 0.01667093 0.01000000 F cart. step rms 0.00549135 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.13945237 -4.58051086 3.27479060 2 C -0.25709837 1.69149176 -2.24199505 3 O 0.08688583 2.23818034 -3.18769125 4 Br 1.76863930 -0.06174395 -0.34980488 5 Ru -0.79472872 0.75563722 -0.55249358 6 Ru 1.11084648 -2.64350395 -1.39618807 7 Br -0.20724495 2.94953949 0.73937764 8 O -1.13938412 -0.45152478 2.31894263 9 C -1.06448616 -0.06200370 1.24203466 10 Br -1.27499565 -1.48233606 -1.97351839 11 Br -3.74387285 -2.61139832 0.70069866 12 O 2.08515769 -1.98923267 -4.20240050 13 H -0.50766142 -2.88443111 3.58145974 14 C 1.71904324 -2.23799246 -3.13103899 15 C 2.71907888 -3.54861944 -1.03826902 16 O -3.70742802 1.68057025 -0.75710947 17 O 0.10240984 -3.15795215 0.55388082 18 C 0.49644966 -3.25333196 1.73254580 19 C 1.92678462 -2.98764226 2.12272522 20 H 2.04560635 -2.90757853 3.20671196 21 H 2.54899398 -3.81850088 1.76114306 22 H 2.27467178 -2.07290183 1.62892394 23 C -0.48760990 -3.65257784 2.79621888 24 H -1.48512478 -3.78731416 2.37277380 25 C -2.61046374 1.32962692 -0.68154821 26 O 3.70340034 -4.13495223 -0.83782482 27 H -2.73672664 -2.35899454 -0.34874584 28 H 0.54903801 -4.03213834 -1.95470514 Total System Charge 0.00000 Bonding info available! *** GOStep16 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000049 -0.000111 0.000085 2 C 0.000205 0.000242 -0.000018 3 O -0.000109 -0.000044 0.000060 4 Br 0.000247 -0.000423 -0.000162 5 Ru -0.000742 -0.000689 -0.000576 6 Ru -0.000040 0.000593 -0.000428 7 Br 0.000262 0.001007 0.000625 8 O -0.000026 0.000472 -0.000017 9 C 0.000197 -0.000479 0.000066 10 Br 0.001599 -0.000524 -0.000593 11 Br 0.000272 0.000186 -0.000100 12 O -0.000066 -0.000157 0.000010 13 H -0.000034 -0.000066 0.000292 14 C -0.000274 0.000235 0.000043 15 C -0.000100 0.000192 -0.000064 16 O 0.000109 -0.000068 -0.000052 17 O -0.000315 0.000009 0.000534 18 C 0.000307 -0.001299 -0.000252 19 C -0.000006 0.000437 -0.000158 20 H -0.000113 0.000006 -0.000011 21 H -0.000148 0.000028 -0.000013 22 H 0.000140 0.000000 0.000082 23 C -0.000232 0.000695 -0.000028 24 H 0.000026 0.000033 0.000028 25 C 0.000142 0.000304 0.000197 26 O -0.000066 -0.000179 0.000023 27 H -0.001057 -0.000394 0.000524 28 H -0.000226 -0.000009 -0.000097 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.21906E-04, dE(actual): -0.24023E-04, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 16 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90320927 Hartree energy change -0.00002402 0.00028000 T constrained gradient max 0.00160808 0.00100000 F constrained gradient rms 0.00038858 0.00066667 T gradient max 0.00160789 gradient rms 0.00038858 cart. step max 0.00926763 0.01000000 T cart. step rms 0.00316400 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.13963714 -4.58375167 3.27169680 2 C -0.25360877 1.68642797 -2.24327973 3 O 0.09484297 2.22891271 -3.18974498 4 Br 1.76877900 -0.05999337 -0.34935237 5 Ru -0.79443589 0.75750521 -0.55154762 6 Ru 1.10940707 -2.64168384 -1.39582001 7 Br -0.20333395 2.95406252 0.73194177 8 O -1.14103781 -0.45460097 2.31800858 9 C -1.06587148 -0.05908026 1.24346538 10 Br -1.27932462 -1.48247004 -1.96764343 11 Br -3.74723508 -2.62040805 0.69618072 12 O 2.07996030 -1.98799841 -4.20355917 13 H -0.50936686 -2.88868001 3.58354401 14 C 1.71443112 -2.23727818 -3.13216594 15 C 2.71914466 -3.54439896 -1.03945071 16 O -3.70688664 1.68244947 -0.75721007 17 O 0.10364430 -3.15373458 0.55553109 18 C 0.49650492 -3.25017779 1.73444085 19 C 1.92733971 -2.98828857 2.12503058 20 H 2.04794582 -2.91320667 3.20927095 21 H 2.54901316 -3.81751296 1.75875108 22 H 2.27482574 -2.07150675 1.63459481 23 C -0.48799482 -3.65448094 2.79606061 24 H -1.48493553 -3.78840947 2.37088525 25 C -2.60994275 1.33160959 -0.68145392 26 O 3.70567229 -4.12755682 -0.84082456 27 H -2.73540657 -2.35643524 -0.34690641 28 H 0.54823516 -4.03144994 -1.95154935 Total System Charge 0.00000 Bonding info available! *** GOStep17 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000070 -0.000104 0.000122 2 C 0.000094 -0.000024 0.000050 3 O -0.000017 -0.000014 0.000153 4 Br 0.000246 -0.000355 -0.000187 5 Ru -0.000505 -0.000315 -0.000713 6 Ru 0.000129 0.000521 -0.000593 7 Br 0.000270 0.000849 0.000418 8 O 0.000101 0.000334 -0.000600 9 C -0.000061 -0.000297 0.000810 10 Br 0.001369 -0.000531 -0.000353 11 Br 0.000059 0.000058 -0.000076 12 O 0.000006 -0.000116 0.000218 13 H 0.000050 0.000017 0.000141 14 C -0.000455 0.000176 -0.000276 15 C -0.000287 -0.000074 0.000174 16 O 0.000267 -0.000077 -0.000028 17 O -0.000068 -0.000243 0.000408 18 C 0.000021 0.000393 -0.000135 19 C -0.000075 -0.000120 -0.000183 20 H 0.000006 -0.000052 0.000084 21 H 0.000044 0.000047 0.000037 22 H -0.000039 -0.000005 -0.000030 23 C -0.000158 -0.000042 0.000132 24 H 0.000020 0.000029 -0.000044 25 C 0.000038 0.000088 0.000229 26 O -0.000070 0.000018 -0.000103 27 H -0.000797 -0.000233 0.000350 28 H -0.000118 0.000073 -0.000006 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.11131E-04, dE(actual): -0.63216E-05, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 17 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90321560 Hartree energy change -0.00000632 0.00028000 T constrained gradient max 0.00137840 0.00100000 F constrained gradient rms 0.00031351 0.00066667 T gradient max 0.00137836 gradient rms 0.00031351 cart. step max 0.01372222 0.01000000 F cart. step rms 0.00455004 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.14226542 -4.58501097 3.27162174 2 C -0.25072094 1.67964340 -2.24607290 3 O 0.10334001 2.21519048 -3.19453473 4 Br 1.76474593 -0.05822504 -0.34319720 5 Ru -0.79726536 0.75983485 -0.55151037 6 Ru 1.10775752 -2.63888352 -1.39489654 7 Br -0.20440000 2.95868453 0.72367375 8 O -1.14878760 -0.45349578 2.31751531 9 C -1.07277269 -0.05387026 1.24424476 10 Br -1.28494911 -1.48258103 -1.96164275 11 Br -3.74300341 -2.62411242 0.70192083 12 O 2.07743602 -1.98015328 -4.20200972 13 H -0.50786168 -2.88869285 3.58304201 14 C 1.71340896 -2.23222481 -3.13064796 15 C 2.72010173 -3.53778496 -1.04071621 16 O -3.70839181 1.68792140 -0.76439859 17 O 0.10436036 -3.15276517 0.55620540 18 C 0.49736555 -3.25311248 1.73471074 19 C 1.92912711 -2.99615262 2.12500734 20 H 2.05150454 -2.92370573 3.20924209 21 H 2.54826506 -3.82608888 1.75601002 22 H 2.27834667 -2.07924433 1.63591056 23 C -0.48831890 -3.65500896 2.79606751 24 H -1.48554643 -3.78620047 2.37067699 25 C -2.61217941 1.33487712 -0.68630475 26 O 3.70867668 -4.11823669 -0.84410347 27 H -2.72692249 -2.35305099 -0.33617081 28 H 0.54967740 -4.02968656 -1.95074886 Total System Charge 0.00000 Bonding info available! *** GOStep18 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000066 -0.000019 -0.000037 2 C -0.000171 -0.000368 0.000464 3 O 0.000213 0.000152 -0.000186 4 Br 0.000177 -0.000205 -0.000156 5 Ru -0.000043 0.000116 -0.000623 6 Ru -0.000604 0.000514 -0.000770 7 Br 0.000236 0.000495 0.000164 8 O 0.000071 -0.000341 0.000444 9 C -0.000239 0.000440 -0.000193 10 Br 0.001009 -0.000297 -0.000142 11 Br 0.000011 0.000005 0.000009 12 O -0.000138 0.000079 -0.000174 13 H 0.000033 0.000016 0.000027 14 C 0.000226 -0.000198 0.000159 15 C -0.000349 0.000080 0.000022 16 O -0.000151 0.000235 -0.000022 17 O 0.000070 -0.000115 0.000467 18 C 0.000135 0.000047 -0.000222 19 C -0.000245 -0.000100 0.000022 20 H 0.000105 -0.000047 0.000099 21 H 0.000038 0.000041 0.000006 22 H -0.000063 0.000021 -0.000124 23 C -0.000185 -0.000020 0.000346 24 H -0.000024 0.000049 -0.000079 25 C 0.000360 -0.000479 0.000176 26 O 0.000115 -0.000100 -0.000065 27 H -0.000482 -0.000081 0.000266 28 H -0.000040 0.000079 0.000120 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.90625E-05, dE(actual): -0.19236E-05, Trust radius: 0.248749, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 18 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90321752 Hartree energy change -0.00000192 0.00028000 T constrained gradient max 0.00101822 0.00100000 F constrained gradient rms 0.00026582 0.00066667 T gradient max 0.00101830 gradient rms 0.00026582 cart. step max 0.01169233 0.01000000 F cart. step rms 0.00379139 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.14429400 -4.58334338 3.27197465 2 C -0.25181735 1.67662123 -2.24834299 3 O 0.10245437 2.20815302 -3.19889294 4 Br 1.76073405 -0.05626080 -0.33888112 5 Ru -0.80069138 0.76057380 -0.55241561 6 Ru 1.10712318 -2.63695571 -1.39357272 7 Br -0.20848238 2.95925040 0.72048217 8 O -1.15165196 -0.45185672 2.31680470 9 C -1.07605461 -0.05176523 1.24384218 10 Br -1.28815576 -1.48302393 -1.95966579 11 Br -3.73800274 -2.62026665 0.70547969 12 O 2.08221732 -1.97522738 -4.19814656 13 H -0.50472052 -2.88586320 3.58325126 14 C 1.71406411 -2.22840346 -3.12847850 15 C 2.72095138 -3.53345678 -1.03946973 16 O -3.71163798 1.68875389 -0.76905692 17 O 0.10312877 -3.15115278 0.55637331 18 C 0.49711024 -3.25372065 1.73442546 19 C 1.93086131 -3.00509112 2.12302400 20 H 2.05525455 -2.93539807 3.20713054 21 H 2.54477901 -3.83769753 1.75130779 22 H 2.28437711 -2.08909378 1.63531792 23 C -0.48845641 -3.65258926 2.79666492 24 H -1.48668019 -3.78092404 2.37282560 25 C -2.61521640 1.33683833 -0.68978648 26 O 3.71016886 -4.11277365 -0.84304762 27 H -2.71837939 -2.34900641 -0.32979769 28 H 0.55174516 -4.02845615 -1.95045534 Total System Charge 0.00000 Bonding info available! *** GOStep19 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000066 0.000017 -0.000098 2 C 0.000190 -0.000103 0.000310 3 O 0.000002 -0.000087 -0.000011 4 Br 0.000095 -0.000001 -0.000093 5 Ru -0.000264 -0.000112 -0.000454 6 Ru -0.000498 0.000468 -0.000777 7 Br 0.000150 0.000114 -0.000025 8 O 0.000009 -0.000237 -0.000104 9 C 0.000019 0.000347 0.000269 10 Br 0.000732 -0.000160 0.000024 11 Br 0.000048 0.000042 0.000023 12 O 0.000079 0.000063 -0.000017 13 H 0.000049 -0.000005 -0.000091 14 C -0.000131 -0.000224 0.000010 15 C -0.000025 0.000014 0.000117 16 O -0.000001 -0.000010 0.000017 17 O -0.000076 -0.000287 0.000340 18 C 0.000012 0.000453 -0.000008 19 C -0.000197 -0.000246 0.000165 20 H 0.000086 -0.000058 0.000005 21 H 0.000064 0.000014 -0.000047 22 H -0.000057 0.000023 -0.000135 23 C -0.000084 -0.000085 0.000283 24 H -0.000028 0.000043 -0.000042 25 C 0.000197 0.000031 0.000054 26 O -0.000055 -0.000065 -0.000061 27 H -0.000240 0.000002 0.000231 28 H -0.000008 0.000049 0.000115 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.51841E-05, dE(actual): -0.19085E-05, Trust radius: 0.248749, all in a.u. --------------------------------------------------------- Geometry Convergence after Step 19 ** CONVERGED ** --------------------------------------------------------- current energy -5.90321943 Hartree energy change -0.00000191 0.00028000 T constrained gradient max 0.00077429 0.00100000 T constrained gradient rms 0.00019851 0.00066667 T gradient max 0.00077422 gradient rms 0.00019851 cart. step max 0.00759616 0.01000000 T cart. step rms 0.00211651 0.00666667 T Geometry optimization converged Optimized geometry: -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H -0.14429400 -4.58334338 3.27197465 2 C -0.25181735 1.67662123 -2.24834299 3 O 0.10245437 2.20815302 -3.19889294 4 Br 1.76073405 -0.05626080 -0.33888112 5 Ru -0.80069138 0.76057380 -0.55241561 6 Ru 1.10712318 -2.63695571 -1.39357272 7 Br -0.20848238 2.95925040 0.72048217 8 O -1.15165196 -0.45185672 2.31680470 9 C -1.07605461 -0.05176523 1.24384218 10 Br -1.28815576 -1.48302393 -1.95966579 11 Br -3.73800274 -2.62026665 0.70547969 12 O 2.08221732 -1.97522738 -4.19814656 13 H -0.50472052 -2.88586320 3.58325126 14 C 1.71406411 -2.22840346 -3.12847850 15 C 2.72095138 -3.53345678 -1.03946973 16 O -3.71163798 1.68875389 -0.76905692 17 O 0.10312877 -3.15115278 0.55637331 18 C 0.49711024 -3.25372065 1.73442546 19 C 1.93086131 -3.00509112 2.12302400 20 H 2.05525455 -2.93539807 3.20713054 21 H 2.54477901 -3.83769753 1.75130779 22 H 2.28437711 -2.08909378 1.63531792 23 C -0.48845641 -3.65258926 2.79666492 24 H -1.48668019 -3.78092404 2.37282560 25 C -2.61521640 1.33683833 -0.68978648 26 O 3.71016886 -4.11277365 -0.84304762 27 H -2.71837939 -2.34900641 -0.32979769 28 H 0.55174516 -4.02845615 -1.95045534 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_kid0.1874239501/GOStep19.rkf 0 *** GOStep19 ** * =============================== 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 -0.1443 -4.5833 3.2720 1.00 1.00 1.0078 2 C -0.2518 1.6766 -2.2483 6.00 4.00 12.0000 3 O 0.1025 2.2082 -3.1989 8.00 6.00 15.9949 4 Br 1.7607 -0.0563 -0.3389 35.00 7.00 78.9183 5 Ru -0.8007 0.7606 -0.5524 44.00 8.00 101.9043 6 Ru 1.1071 -2.6370 -1.3936 44.00 8.00 101.9043 7 Br -0.2085 2.9593 0.7205 35.00 7.00 78.9183 8 O -1.1517 -0.4519 2.3168 8.00 6.00 15.9949 9 C -1.0761 -0.0518 1.2438 6.00 4.00 12.0000 10 Br -1.2882 -1.4830 -1.9597 35.00 7.00 78.9183 11 Br -3.7380 -2.6203 0.7055 35.00 7.00 78.9183 12 O 2.0822 -1.9752 -4.1981 8.00 6.00 15.9949 13 H -0.5047 -2.8859 3.5833 1.00 1.00 1.0078 14 C 1.7141 -2.2284 -3.1285 6.00 4.00 12.0000 15 C 2.7210 -3.5335 -1.0395 6.00 4.00 12.0000 16 O -3.7116 1.6888 -0.7691 8.00 6.00 15.9949 17 O 0.1031 -3.1512 0.5564 8.00 6.00 15.9949 18 C 0.4971 -3.2537 1.7344 6.00 4.00 12.0000 19 C 1.9309 -3.0051 2.1230 6.00 4.00 12.0000 20 H 2.0553 -2.9354 3.2071 1.00 1.00 1.0078 21 H 2.5448 -3.8377 1.7513 1.00 1.00 1.0078 22 H 2.2844 -2.0891 1.6353 1.00 1.00 1.0078 23 C -0.4885 -3.6526 2.7967 6.00 4.00 12.0000 24 H -1.4867 -3.7809 2.3728 1.00 1.00 1.0078 25 C -2.6152 1.3368 -0.6898 6.00 4.00 12.0000 26 O 3.7102 -4.1128 -0.8430 8.00 6.00 15.9949 27 H -2.7184 -2.3490 -0.3298 1.00 1.00 1.0078 28 H 0.5517 -4.0285 -1.9505 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 H 1 H -0.1443 -4.5833 3.2720 2 H 13 H -0.5047 -2.8859 3.5833 3 H 20 H 2.0553 -2.9354 3.2071 4 H 21 H 2.5448 -3.8377 1.7513 5 H 22 H 2.2844 -2.0891 1.6353 6 H 24 H -1.4867 -3.7809 2.3728 7 H 27 H -2.7184 -2.3490 -0.3298 8 H 28 H 0.5517 -4.0285 -1.9505 9 C 2 C -0.2518 1.6766 -2.2483 10 C 9 C -1.0761 -0.0518 1.2438 11 C 14 C 1.7141 -2.2284 -3.1285 12 C 15 C 2.7210 -3.5335 -1.0395 13 C 18 C 0.4971 -3.2537 1.7344 14 C 19 C 1.9309 -3.0051 2.1230 15 C 23 C -0.4885 -3.6526 2.7967 16 C 25 C -2.6152 1.3368 -0.6898 17 O 3 O 0.1025 2.2082 -3.1989 18 O 8 O -1.1517 -0.4519 2.3168 19 O 12 O 2.0822 -1.9752 -4.1981 20 O 16 O -3.7116 1.6888 -0.7691 21 O 17 O 0.1031 -3.1512 0.5564 22 O 26 O 3.7102 -4.1128 -0.8430 23 Br 4 Br 1.7607 -0.0563 -0.3389 24 Br 7 Br -0.2085 2.9593 0.7205 25 Br 10 Br -1.2882 -1.4830 -1.9597 26 Br 11 Br -3.7380 -2.6203 0.7055 27 Ru 5 Ru -0.8007 0.7606 -0.5524 28 Ru 6 Ru 1.1071 -2.6370 -1.3936 ===================================== 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: 369702 Nr. of blocks: 2889 Block length: 128 Nr. of dummy points: 90 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 212.00004134883702 Relative Error: 1.950E-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_kid0.1874239501/GOStep19.rkf *********************************************************** SCF Error: norm([F,P])= 0.000000739420, max([F,P])= 0.000000129138 orbitals (Q,E): --------------- A :51...70 ( 2.00 -0.2696) ( 2.00 -0.2592) ( 2.00 -0.2586) ( 2.00 -0.2569) ( 2.00 -0.2527) ( 2.00 -0.2502) ( 2.00 -0.2417) ( 2.00 -0.2331) ( 2.00 -0.2172) ( 2.00 -0.2156) ( 0.00 -0.1434) ( 0.00 -0.1203) ( 0.00 -0.1142) ( 0.00 -0.1114) ( 0.00 -0.1057) ( 0.00 -0.0946) ( 0.00 -0.0849) ( 0.00 -0.0757) ( 0.00 -0.0690) ( 0.00 -0.0669) CYCLE 2 SDIIS (wt 0.000): 0.7471 0.2529 A-DIIS (wt 1.000): 0.9544 0.0456 DIIS coefficients: 0.9544 0.0456 SCF Error: norm([F,P])= 0.000002120381, max([F,P])= 0.000000437614 orbitals (Q,E): --------------- A :51...61 ( 2.00 -0.2696) ( 2.00 -0.2592) ( 2.00 -0.2586) ( 2.00 -0.2569) ( 2.00 -0.2527) ( 2.00 -0.2502) ( 2.00 -0.2417) ( 2.00 -0.2331) ( 2.00 -0.2172) ( 2.00 -0.2156) ( 0.00 -0.1434) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Using FIT density in Focky SDIIS (wt 0.000): -2.0000 3.0000 A-DIIS (wt 1.000): 0.0000 1.0000 DIIS coefficients: 0.0000 1.0000 SCF Error: norm([F,P])= 0.000001707191, max([F,P])= 0.000000346062 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 51 2.000 -0.26962665089592E+00 -7.337 3.37E-07 52 2.000 -0.25924751638445E+00 -7.054 -1.96E-06 53 2.000 -0.25863066448742E+00 -7.038 -2.80E-06 54 2.000 -0.25694613624654E+00 -6.992 -1.84E-06 55 2.000 -0.25271156765740E+00 -6.877 -8.65E-07 56 2.000 -0.25015246471217E+00 -6.807 -9.30E-07 57 2.000 -0.24172312179841E+00 -6.578 -2.04E-06 58 2.000 -0.23311473823745E+00 -6.343 -1.59E-06 59 2.000 -0.21720179121584E+00 -5.910 -2.59E-06 60 2.000 -0.21561185077721E+00 -5.867 -2.73E-06 61 0.000 -0.14339574895105E+00 -3.902 62 0.000 -0.12034368592557E+00 -3.275 63 0.000 -0.11421503031835E+00 -3.108 64 0.000 -0.11142326884653E+00 -3.032 65 0.000 -0.10574640955769E+00 -2.878 66 0.000 -0.94642095077514E-01 -2.575 67 0.000 -0.84889345957036E-01 -2.310 68 0.000 -0.75673849272626E-01 -2.059 69 0.000 -0.68996479152418E-01 -1.877 70 0.000 -0.66875017658481E-01 -1.820 HOMO : 60 A -0.21561185077721E+00 LUMO : 61 A -0.14339574895105E+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 -0.10082453958503E+02 -274.358 9 -0.10083855757975E+02 -274.396 14 -0.10063725891412E+02 -273.848 15 -0.10066004944614E+02 -273.910 18 -0.10074327548679E+02 -274.136 19 -0.99674910757455E+01 -271.229 23 -0.99653042497558E+01 -271.170 25 -0.10075749759452E+02 -274.175 O 1S 3 -0.18922634079549E+02 -514.911 8 -0.18922152194169E+02 -514.898 12 -0.18893049261867E+02 -514.106 16 -0.18905980856984E+02 -514.458 17 -0.18864656253326E+02 -513.333 26 -0.18895259981302E+02 -514.166 Br 1S 4 -0.48888986696487E+03 -13303.370 7 -0.48887118661865E+03 -13302.862 10 -0.48891614504066E+03 -13304.085 11 -0.48890075827807E+03 -13303.667 2S 4 -0.63530032948134E+02 -1728.740 7 -0.63511022578843E+02 -1728.223 10 -0.63556136680845E+02 -1729.450 11 -0.63541420314081E+02 -1729.050 3S 4 -0.86496242705316E+01 -235.368 7 -0.86301128688450E+01 -234.837 10 -0.86755425466804E+01 -236.074 11 -0.86619706863594E+01 -235.704 2P 4 -0.56061828350524E+02 -1525.520 7 -0.56042868884046E+02 -1525.004 10 -0.56087957955218E+02 -1526.231 11 -0.56073138672247E+02 -1525.828 3P 4 -0.63053680543873E+01 -171.578 7 -0.62858447467925E+01 -171.047 10 -0.63312848410944E+01 -172.283 11 -0.63177270321018E+01 -171.914 3D 4 -0.23882082333608E+01 -64.986 7 -0.23686332814541E+01 -64.454 10 -0.24141170647122E+01 -65.691 11 -0.24006039362622E+01 -65.324 Ru 1S 5 -0.80592805348048E+03 -21930.418 6 -0.80590298621882E+03 -21929.736 2S 5 -0.11592491088672E+03 -3154.477 6 -0.11590040592302E+03 -3153.811 3S 5 -0.20466258636747E+02 -556.915 6 -0.20442976910891E+02 -556.282 4S 5 -0.28924174230189E+01 -78.707 6 -0.28718098621239E+01 -78.146 2P 5 -0.10381811072136E+03 -2825.035 6 -0.10379352298292E+03 -2824.365 3P 5 -0.16518243672869E+02 -449.484 6 -0.16494961631134E+02 -448.851 4P 5 -0.17958813562945E+01 -48.868 6 -0.17759581980082E+01 -48.326 3D 5 -0.10133962409179E+02 -275.759 6 -0.10110589974801E+02 -275.123 Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000000008506 Orthogonalized Fragments: 0.00010264532026 SCF: 0.00015963000051 ========================== 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 0.50252 2) C 0.0000320678 127.40005 3) O 0.0000345546 316.16196 4) Br 0.0000536685 43451.16261 5) Ru 0.0000577858 107103.04442 6) Ru 0.0000577858 107104.13023 7) Br 0.0000536685 43451.32817 8) O 0.0000345546 316.12589 9) C 0.0000320678 127.39929 10) Br 0.0000536685 43451.22336 11) Br 0.0000536685 43450.95882 12) O 0.0000345546 316.08016 13) H 0.0000181514 0.50420 14) C 0.0000320678 127.25538 15) C 0.0000320678 127.25495 16) O 0.0000345546 316.11913 17) O 0.0000345546 315.72333 18) C 0.0000320678 126.63200 19) C 0.0000320678 126.33829 20) H 0.0000181514 0.51146 21) H 0.0000181514 0.50148 22) H 0.0000181514 0.50229 23) C 0.0000320678 126.34693 24) H 0.0000181514 0.50857 25) C 0.0000320678 127.27701 26) O 0.0000345546 316.06454 27) H 0.0000181514 0.39078 28) H 0.0000181514 0.42087 ======================================= 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 -0.1228 1.0447 0.0781 0.0000 0.0000 2 C 0.3670 1.5034 2.0443 0.0853 0.0000 3 O -0.3079 1.8749 4.3729 0.0600 0.0000 4 Br -0.3015 2.0192 5.2426 0.0397 0.0000 5 Ru 0.5372 0.5414 0.0725 6.8490 0.0000 6 Ru 0.8254 0.5402 -0.1429 6.7773 0.0000 7 Br -0.3432 2.0250 5.2863 0.0319 0.0000 8 O -0.3423 1.8783 4.4047 0.0593 0.0000 9 C 0.3454 1.5199 2.0481 0.0867 0.0000 10 Br -0.2766 2.0267 5.1918 0.0581 0.0000 11 Br -0.1263 1.9563 5.1467 0.0232 0.0000 12 O -0.3584 1.8751 4.4245 0.0589 0.0000 13 H -0.1068 1.0277 0.0791 0.0000 0.0000 14 C 0.2180 1.4672 2.2182 0.0966 0.0000 15 C 0.1681 1.4903 2.2444 0.0971 0.0000 16 O -0.3361 1.8763 4.3998 0.0600 0.0000 17 O -0.5704 1.8649 4.6481 0.0575 0.0000 18 C 0.6153 1.1255 2.1287 0.1305 0.0000 19 C 0.3467 0.9596 2.6528 0.0410 0.0000 20 H -0.1663 1.0908 0.0755 0.0000 0.0000 21 H -0.0897 1.0075 0.0822 0.0000 0.0000 22 H -0.0415 0.9568 0.0847 0.0000 0.0000 23 C 0.3524 0.9722 2.6340 0.0415 0.0000 24 H -0.0851 1.0093 0.0758 0.0000 0.0000 25 C 0.2901 1.4701 2.1463 0.0936 0.0000 26 O -0.3711 1.8744 4.4383 0.0584 0.0000 27 H 0.0866 0.7806 0.1329 0.0000 0.0000 28 H -0.2059 1.1628 0.0431 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 0.1898 0.5045 0.3504 0.0228 0.0309 0.0244 13 H 0.1689 0.5037 0.3550 0.0208 0.0298 0.0285 20 H 0.2736 0.4612 0.3561 0.0190 0.0206 0.0359 21 H 0.1059 0.5529 0.3488 0.0260 0.0292 0.0269 22 H 0.0102 0.5955 0.3512 0.0199 0.0356 0.0292 24 H 0.1277 0.5209 0.3607 0.0343 0.0195 0.0220 27 H -0.5929 1.1763 0.1971 0.0477 0.0346 0.0506 28 H 0.1118 0.8606 0.1905 0.0183 0.0083 0.0165 2 C 0.0006 0.6891 0.8448 -0.0311 -0.0540 -0.0738 -0.0416 0.5474 0.5667 0.5943 0.1325 0.1515 0.2213 -0.0047 0.0088 0.0209 0.0053 0.0186 0.0364 9 C 0.0006 0.7143 0.8353 -0.0303 -0.0565 -0.0782 -0.0429 0.5408 0.5649 0.6170 0.1177 0.1367 0.2484 -0.0129 0.0054 0.0283 -0.0007 0.0243 0.0423 14 C 0.0006 0.6798 0.8167 -0.0300 -0.0321 -0.0297 -0.0060 0.5765 0.5858 0.6151 0.1381 0.1334 0.2371 -0.0050 0.0064 0.0279 -0.0113 0.0308 0.0478 15 C 0.0006 0.7083 0.8107 -0.0293 -0.0265 -0.0066 -0.0121 0.6144 0.5991 0.5700 0.2192 0.1600 0.1268 0.0421 0.0203 0.0261 0.0090 0.0107 -0.0110 18 C 0.0006 0.3308 0.8274 -0.0332 -0.3477 -0.0174 -0.1707 0.8909 0.5665 0.6951 0.1930 0.1172 0.2019 0.0275 0.0131 0.0460 -0.0125 0.0250 0.0314 19 C 0.0006 0.1480 0.8470 -0.0360 -0.1104 -0.1172 -0.1978 0.7739 0.8559 0.8884 0.1802 0.1898 0.1898 0.0110 0.0077 0.0068 0.0037 0.0057 0.0061 23 C 0.0006 0.1607 0.8466 -0.0358 -0.1675 -0.1547 -0.1198 0.8451 0.8523 0.8198 0.1884 0.1842 0.1863 0.0075 0.0050 0.0114 0.0028 0.0106 0.0042 25 C 0.0006 0.6796 0.8199 -0.0301 -0.0432 -0.0617 -0.0323 0.6230 0.5890 0.5647 0.2439 0.1384 0.1244 0.0486 0.0296 0.0331 -0.0065 0.0043 -0.0155 3 O 0.0005 0.8940 0.9974 -0.0170 0.3295 0.3131 0.2392 0.8671 0.8792 0.9148 0.2685 0.2734 0.2882 -0.0019 0.0061 0.0145 0.0042 0.0138 0.0234 8 O 0.0005 0.9033 0.9915 -0.0169 0.3518 0.3436 0.2253 0.8605 0.8708 0.9193 0.2668 0.2730 0.2936 -0.0072 0.0028 0.0189 -0.0008 0.0176 0.0280 12 O 0.0005 0.9001 0.9914 -0.0169 0.3502 0.3639 0.2306 0.8653 0.8684 0.9124 0.2718 0.2744 0.2875 -0.0017 0.0030 0.0172 -0.0049 0.0177 0.0276 16 O 0.0005 0.8990 0.9938 -0.0169 0.2148 0.3451 0.3548 0.9203 0.8718 0.8616 0.2899 0.2730 0.2685 0.0294 0.0185 0.0195 -0.0026 0.0021 -0.0070 17 O 0.0004 0.9216 0.9588 -0.0160 0.5237 0.4105 0.2950 0.9310 0.8054 0.8326 0.3260 0.2564 0.2674 -0.0081 0.0038 0.0170 -0.0068 0.0166 0.0350 26 O 0.0005 0.9016 0.9892 -0.0168 0.2546 0.3368 0.3718 0.9028 0.8802 0.8574 0.2848 0.2789 0.2711 0.0237 0.0140 0.0152 0.0051 0.0055 -0.0051 4 Br -0.0037 0.0017 0.0161 0.0023 0.0024 0.0026 0.0202 0.0217 0.0234 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0004 0.4836 1.1356 0.3860 0.1961 0.1814 0.2612 0.8754 0.9370 1.0006 0.5322 0.5687 0.6175 0.0183 0.0102 0.0084 0.0058 0.0069 -0.0101 7 Br -0.0038 0.0017 0.0161 0.0026 0.0021 0.0025 0.0233 0.0193 0.0223 0.0004 0.0000 0.0000 -0.0004 0.0001 0.0001 0.4820 1.1412 0.3878 0.2876 0.1906 0.2693 0.9767 0.8307 0.9411 0.6194 0.5075 0.5914 -0.0090 0.0071 0.0033 0.0222 0.0075 0.0006 10 Br -0.0037 0.0017 0.0161 0.0024 0.0023 0.0025 0.0217 0.0208 0.0227 -0.0001 0.0001 0.0001 -0.0001 0.0001 0.0003 0.4881 1.1377 0.3869 0.1981 0.1719 0.2150 0.9466 0.8991 0.9804 0.5674 0.5446 0.5961 0.0102 0.0136 0.0131 0.0140 0.0097 -0.0029 11 Br -0.0037 0.0017 0.0160 0.0023 0.0027 0.0023 0.0211 0.0239 0.0209 -0.0001 0.0000 0.0003 0.0004 0.0000 -0.0002 0.4156 1.1507 0.3760 0.1733 0.2762 0.1890 0.8540 1.0030 0.8356 0.5559 0.6320 0.5544 0.0052 0.0023 0.0138 -0.0062 0.0015 0.0062 5 Ru -0.0003 0.0002 -0.0022 0.0383 0.0000 0.0000 0.0000 0.0004 0.0003 0.0005 0.0049 0.0040 0.0058 0.0168 0.0398 0.0394 0.0247 0.0283 0.0220 0.2777 0.2671 -0.0395 0.2784 0.6420 0.6377 0.3985 0.4624 0.3573 0.4078 0.7765 0.7863 0.4901 0.6414 0.4727 -0.0124 0.0871 0.1183 0.0686 0.0314 0.0340 0.0059 0.1157 -0.0650 6 Ru -0.0003 0.0002 -0.0024 0.0436 0.0000 0.0000 0.0000 0.0004 0.0003 0.0004 0.0044 0.0040 0.0045 0.0217 0.0347 0.0347 0.0230 0.0372 0.0200 0.2151 0.2610 0.0230 0.3504 0.5649 0.5639 0.3830 0.6036 0.3225 0.4571 0.7297 0.7229 0.5105 0.7573 0.4267 0.0238 0.0207 0.0616 0.0407 0.0713 -0.0046 -0.1065 0.0027 -0.0531 Gross Charges per Atom (Z minus electrons) ========================================== -0.1228 0.3670 -0.3079 -0.3015 0.5372 0.8254 -0.3432 -0.3423 0.3454 -0.2766 -0.1263 -0.3584 -0.1068 0.2180 0.1681 -0.3361 -0.5704 0.6153 0.3467 -0.1663 -0.0897 -0.0415 0.3524 -0.0851 0.2901 -0.3711 0.0866 -0.2059 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 0.8665 2 : -0.0000 3.2531 3 : 0.0000 0.4626 5.8138 4 : -0.0001 -0.0032 -0.0031 7.2240 5 : -0.0002 0.0345 0.0346 0.1144 6.9043 6 : 0.0004 -0.0056 0.0004 0.1078 -0.0216 6.7240 7 : -0.0000 -0.0160 -0.0017 -0.0319 0.1728 0.0003 7.2771 8 : 0.0008 0.0037 -0.0001 -0.0037 0.0334 -0.0005 -0.0027 5.8662 9 : -0.0002 -0.0869 0.0042 -0.0028 -0.0031 -0.0082 -0.0164 0.4475 3.3196 10 : 0.0001 -0.0136 -0.0007 -0.0230 0.1357 0.0658 -0.0087 0.0004 -0.0192 7.1798 11 : 0.0008 0.0001 -0.0000 0.0000 0.0022 0.0001 0.0001 -0.0038 0.0061 -0.0285 6.8436 12 : -0.0000 0.0005 -0.0001 -0.0003 0.0008 0.0240 -0.0000 0.0000 0.0000 -0.0016 -0.0000 5.8800 13 : -0.0266 -0.0001 0.0000 0.0004 -0.0003 -0.0004 -0.0000 -0.0024 -0.0001 0.0001 -0.0002 -0.0000 0.8437 14 : 0.0001 -0.0001 0.0004 -0.0092 -0.0168 0.1069 -0.0001 -0.0000 -0.0004 -0.0150 0.0000 0.4614 0.0001 3.3060 15 : -0.0002 -0.0004 0.0000 -0.0135 -0.0083 0.0850 -0.0000 -0.0000 -0.0004 -0.0337 -0.0001 -0.0075 -0.0005 0.0750 3.3845 16 : -0.0000 -0.0028 0.0007 0.0010 0.0305 0.0002 -0.0001 0.0007 -0.0034 0.0006 -0.0002 0.0000 -0.0000 -0.0000 0.0000 5.8577 17 : 0.0011 0.0001 -0.0000 -0.0041 0.0015 0.0553 0.0000 -0.0022 0.0036 -0.0118 -0.0018 0.0008 0.0028 -0.0277 -0.0063 -0.0000 6.2506 18 : -0.0314 -0.0003 0.0000 0.0016 0.0002 -0.0201 -0.0001 0.0042 0.0056 0.0011 -0.0018 -0.0001 -0.0263 -0.0034 -0.0233 -0.0000 0.4227 2.4390 19 : -0.0088 0.0000 -0.0000 -0.0104 -0.0003 -0.0001 0.0000 0.0001 0.0007 -0.0015 -0.0005 -0.0000 -0.0167 0.0018 0.0168 -0.0000 -0.0350 0.3645 2.2656 20 : -0.0124 0.0000 -0.0000 -0.0002 -0.0002 0.0027 0.0000 -0.0001 -0.0003 -0.0000 -0.0000 0.0000 -0.0125 0.0000 0.0015 0.0000 0.0097 -0.0445 0.3869 0.9406 21 : -0.0044 -0.0000 0.0000 0.0014 0.0001 -0.0068 0.0000 0.0001 0.0001 -0.0009 -0.0000 -0.0000 -0.0030 -0.0008 0.0046 -0.0000 -0.0079 -0.0165 0.3957 -0.0378 0.7987 22 : 0.0002 -0.0002 0.0000 0.0105 0.0023 -0.0135 0.0002 0.0011 0.0001 0.0016 -0.0000 0.0001 0.0005 -0.0052 -0.0147 -0.0000 -0.0135 -0.0293 0.3874 -0.0547 -0.0282 0.7958 23 : 0.3850 -0.0001 0.0000 -0.0010 -0.0004 -0.0073 0.0000 0.0026 0.0014 0.0011 -0.0050 -0.0000 0.4004 -0.0004 -0.0014 -0.0000 -0.0631 0.3730 -0.0857 -0.0136 -0.0068 -0.0015 2.2729 24 : -0.0483 0.0000 -0.0000 -0.0003 0.0010 -0.0049 0.0000 -0.0009 -0.0002 0.0005 0.0095 -0.0000 -0.0527 -0.0003 -0.0004 -0.0000 -0.0164 -0.0291 0.0003 0.0023 -0.0009 -0.0039 0.3957 0.8328 25 : -0.0000 0.0076 -0.0031 -0.0308 0.0415 -0.0077 -0.0298 -0.0030 0.0029 -0.0270 0.0017 0.0000 0.0000 -0.0006 -0.0003 0.4502 0.0002 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0004 3.3112 26 : -0.0000 0.0000 0.0000 0.0001 0.0002 0.0215 -0.0000 0.0000 0.0000 0.0010 0.0000 0.0013 0.0000 -0.0065 0.4435 -0.0000 -0.0010 0.0010 -0.0016 0.0002 0.0024 0.0009 -0.0001 0.0000 0.0000 5.9106 27 : 0.0001 -0.0003 -0.0000 0.0014 0.0005 0.0017 0.0002 0.0008 0.0037 0.0609 0.3036 -0.0000 0.0008 -0.0001 0.0001 0.0009 -0.0006 -0.0005 -0.0001 -0.0000 -0.0000 0.0001 0.0005 0.0005 -0.0041 -0.0000 0.5446 28 : 0.0004 0.0004 -0.0000 -0.0235 0.0033 0.0752 -0.0000 -0.0000 0.0006 0.0130 0.0004 -0.0009 -0.0001 -0.0831 -0.0680 -0.0000 0.0133 -0.0017 -0.0058 -0.0013 0.0007 0.0054 0.0016 0.0003 0.0005 -0.0027 -0.0011 1.2790 ================================================= 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 0.0627 2 H 0.0577 3 H 0.0554 4 H 0.0578 5 H 0.0382 6 H 0.0374 7 H 0.0263 8 H -0.0782 9 C 0.1154 10 C 0.1053 11 C 0.0788 12 C 0.0799 13 C 0.1903 14 C -0.1028 15 C -0.0992 16 C 0.0867 17 O -0.0566 18 O -0.0635 19 O -0.1051 20 O -0.0853 21 O -0.1633 22 O -0.1135 23 Br -0.1634 24 Br -0.2415 25 Br -0.0682 26 Br -0.0986 27 Ru 0.2126 28 Ru 0.2346 Sum of these charges (accuracy NumInt/Tails) = -0.00016657 ============================= 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 -1.423 -0.515 -0.118 -1.248 -0.365 -0.130 -1.305 -0.436 0.079 2 C -2.162 -4.053 -0.215 -2.231 -3.864 -0.095 -2.177 -3.922 -0.099 0.116 3 O -3.223 -4.910 -0.133 -3.469 -4.715 -0.184 -3.250 -4.925 -0.176 -0.043 4 Br -26.395 -8.576 0.029 -26.419 -8.623 -0.041 -26.395 -8.791 -0.187 -0.216 5 Ru -31.802 -11.098 1.099 -31.954 -11.143 0.903 -31.766 -10.880 1.354 0.254 6 Ru -31.804 -10.515 1.681 -31.944 -10.660 1.395 -31.769 -10.238 1.993 0.312 7 Br -26.394 -8.616 -0.011 -26.409 -8.623 -0.031 -26.395 -8.885 -0.280 -0.269 8 O -3.223 -4.921 -0.144 -3.473 -4.697 -0.171 -3.251 -4.945 -0.196 -0.052 9 C -2.162 -4.033 -0.195 -2.234 -3.845 -0.078 -2.177 -3.919 -0.096 0.099 10 Br -26.396 -8.409 0.195 -26.423 -8.465 0.111 -26.395 -8.536 0.069 -0.126 11 Br -26.397 -7.731 0.872 -26.421 -7.907 0.672 -26.396 -7.850 0.754 -0.118 12 O -3.222 -4.911 -0.133 -3.462 -4.716 -0.177 -3.249 -4.979 -0.228 -0.096 13 H -0.092 -1.397 -0.489 -0.119 -1.231 -0.350 -0.131 -1.293 -0.424 0.065 14 C -2.163 -4.023 -0.186 -2.231 -3.804 -0.035 -2.178 -3.944 -0.123 0.063 15 C -2.162 -3.956 -0.118 -2.233 -3.754 0.013 -2.178 -3.897 -0.075 0.044 16 O -3.222 -4.917 -0.139 -3.464 -4.720 -0.184 -3.249 -4.965 -0.213 -0.074 17 O -3.217 -5.177 -0.394 -3.469 -4.876 -0.345 -3.247 -5.300 -0.547 -0.154 18 C -2.164 -3.608 0.227 -2.303 -3.510 0.188 -2.178 -3.420 0.402 0.175 19 C -2.163 -2.361 1.476 -2.314 -2.658 1.028 -2.191 -2.451 1.358 -0.118 20 H -0.092 -1.420 -0.513 -0.119 -1.245 -0.365 -0.133 -1.313 -0.446 0.067 21 H -0.092 -1.434 -0.526 -0.120 -1.251 -0.372 -0.130 -1.310 -0.441 0.086 22 H -0.092 -1.542 -0.635 -0.123 -1.340 -0.464 -0.130 -1.429 -0.559 0.075 23 C -2.163 -2.353 1.483 -2.313 -2.648 1.039 -2.191 -2.439 1.370 -0.113 24 H -0.092 -1.485 -0.577 -0.121 -1.302 -0.422 -0.132 -1.390 -0.521 0.056 25 C -2.162 -4.050 -0.213 -2.231 -3.832 -0.063 -2.178 -3.961 -0.138 0.074 26 O -3.221 -4.901 -0.122 -3.460 -4.703 -0.163 -3.249 -4.986 -0.236 -0.113 27 H -0.087 -1.947 -1.033 -0.115 -1.688 -0.803 -0.101 -1.877 -0.979 0.054 28 H -0.083 -1.690 -0.773 -0.111 -1.529 -0.640 -0.111 -1.791 -0.902 -0.128 --------------------------------------------------------------------------------------------------- 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 -0.042323 -0.001178 -0.012410 0.007996 -0.064164 -0.049913 0.019068 0.113489 -0.076700 -0.049326 2 C -0.162275 0.152598 0.412354 -0.709822 0.113663 0.008608 -0.169227 -0.236062 -0.157661 0.122399 3 O -0.129866 -0.078580 -0.094688 0.164443 -0.153024 0.078065 -0.178883 -0.121799 -0.235968 0.274823 4 Br -0.155014 -0.104501 -0.121028 0.058804 0.233852 -0.348448 0.097957 0.145083 -0.152657 -0.378935 5 Ru 1.258054 -0.437310 0.184312 -0.002978 0.069858 -0.125604 -0.281985 -0.864397 -0.788632 0.794539 6 Ru 1.529282 0.211601 -0.639137 -0.134812 -0.093851 -0.070926 -0.376201 -0.623901 -0.257562 0.717752 7 Br -0.219425 -0.091149 -0.173003 -0.099207 -0.760871 0.489423 0.221426 0.854471 0.590100 -0.093601 8 O -0.173815 0.035305 0.095440 -0.202621 -0.379857 -0.119264 -0.043808 -0.216220 -0.203140 0.596077 9 C -0.174300 -0.165210 -0.314060 0.741385 -0.135984 -0.148413 0.053412 -0.115026 -0.162849 0.251010 10 Br 0.018632 -0.082495 -0.111759 0.275455 0.089427 -0.063890 -0.349446 0.257564 -0.001697 -0.346991 11 Br 0.303791 0.720293 0.161255 -0.448789 0.708332 0.307230 -1.125994 -1.331585 -0.430589 0.623253 12 O -0.184588 -0.063923 -0.063446 0.213844 -0.226358 0.032952 -0.161177 -0.234455 -0.148679 0.460814 13 H -0.037179 -0.006090 0.017045 0.010369 -0.101281 -0.001887 -0.009961 0.058604 0.097033 0.042677 14 C -0.202093 0.322162 0.047276 -0.741251 -0.148909 0.008041 -0.042735 -0.095759 -0.248465 0.244668 15 C -0.170278 0.616035 -0.423819 0.103738 0.201451 -0.093084 0.024681 -0.358686 -0.088072 0.157235 16 O -0.165440 0.214485 -0.056066 0.006489 0.525922 -0.213693 0.025237 -0.298832 -0.037414 -0.227091 17 O -0.557177 0.055974 -0.152637 0.569475 -0.260871 -0.077398 0.173729 -0.282796 0.069232 0.543667 18 C 0.274229 -0.038127 -0.004621 -0.036709 0.126424 0.032621 0.043476 -0.237758 -0.008573 0.111334 19 C 0.214643 0.059412 -0.009857 0.021526 0.063022 0.007117 0.005217 -0.067049 0.031781 0.004027 20 H -0.051772 0.004204 0.003360 0.011224 -0.071829 0.006419 0.019582 -0.116286 0.015440 0.188115 21 H -0.038299 0.017213 -0.010244 -0.004789 0.004561 -0.085242 -0.038695 0.064187 0.057967 -0.068749 22 H -0.092084 0.018475 -0.075739 0.073032 0.050722 0.062799 -0.033864 0.017736 0.007238 -0.068458 23 C 0.228769 -0.020901 -0.009250 0.041985 -0.023475 0.009465 -0.007681 -0.008403 -0.005359 0.031878 24 H -0.076238 0.066962 -0.020339 0.033084 0.044586 0.055736 -0.006728 -0.037567 0.012772 -0.007019 25 C -0.196433 -0.764926 0.243023 -0.060545 0.291315 -0.134685 -0.035011 -0.338432 -0.209380 0.047117 26 O -0.196040 -0.211206 0.121618 -0.045976 0.336908 -0.254053 0.063948 -0.124680 -0.055199 -0.212229 27 H -0.409034 0.122727 -0.005241 -0.045969 0.080430 -0.005470 -0.079175 -0.116830 -0.012629 0.036400 28 H -0.393725 -0.026136 -0.176802 -0.038037 -0.096451 0.120485 -0.001553 0.107181 0.068627 -0.010730 --------------------------------------- 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 -0.042323 -0.004290 -0.004334 2 C -0.162275 -0.245704 0.244283 3 O -0.129866 0.052462 -0.245174 4 Br -0.155014 -0.212767 -0.293509 5 Ru 1.258054 0.846499 0.900231 6 Ru 1.529282 1.050780 0.904930 7 Br -0.219425 -0.250634 -0.311261 8 O -0.173815 0.002681 0.026095 9 C -0.174300 -0.218973 -0.178749 10 Br 0.018632 -0.023601 -0.109590 11 Br 0.303791 -0.023937 -0.058762 12 O -0.184588 -0.017332 0.016013 13 H -0.037179 -0.009893 0.008782 14 C -0.202093 -0.306253 -0.311357 15 C -0.170278 -0.124324 -0.106299 16 O -0.165440 0.002765 -0.012666 17 O -0.557177 -0.618443 -0.568212 18 C 0.274229 0.339518 0.337162 19 C 0.214643 0.195804 0.011741 20 H -0.051772 -0.014708 0.027053 21 H -0.038299 0.007373 0.048626 22 H -0.092084 -0.124280 -0.046429 23 C 0.228769 0.226693 0.195763 24 H -0.076238 -0.062764 -0.047877 25 C -0.196433 -0.141769 -0.200783 26 O -0.196040 -0.058544 -0.052541 27 H -0.409034 -0.104991 -0.080941 28 H -0.393725 -0.161369 -0.092195 ------------------------------------------------ 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.) 0.1700 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 -0.3799 -1.5361 3.5866 1.7234 18.9193 8.0919 -4.8572 -15.7401 3.1338 MDC-d 0.0000 0.9563 -4.5568 2.9800 -9.0874 -4.9606 8.9690 0.9291 -20.3768 8.1583 MDC-q -0.0000 0.9563 -4.5568 2.9800 -10.8291 -6.6829 8.1896 1.3203 -17.8538 9.5088 Fit.Dens. 0.0000 0.9563 -4.5568 2.9800 -10.8291 -6.9694 7.0924 1.3203 -19.0193 9.5088 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.95491375 -4.55595586 2.98350512 Magnitude: 5.52900505 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 -10.82641255 -7.25133705 5.99925499 1.31663327 -20.19345282 9.50977928 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): 73.074054828470636 1988.4462 45854.67 191855.90 Delta V^Pauli Coulomb: -43.942296503467226 -1195.7307 -27574.21 -115370.48 Delta V^Pauli LDA-XC: -8.091582332492969 -220.1832 -5077.55 -21244.45 Delta V^Pauli GGA-Exchange: 0.579535856243929 15.7700 363.66 1521.57 Delta V^Pauli GGA-Correlation: -0.578313112026311 -15.7367 -362.90 -1518.36 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 21.041398736728059 572.5656 13203.68 55244.18 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 21.041398736728059 572.5656 13203.68 55244.18 Electrostatic Interaction: -5.188147541027359 -141.1767 -3255.61 -13621.48 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 15.853251195700700 431.3889 9948.07 41622.71 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -21.639621852521277 -588.8441 -13579.07 -56814.82 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -21.639621852521319 -588.8441 -13579.07 -56814.82 Alternative Decomposition Orb.Int. Kinetic: -68.757037514843447 -1870.9742 -43145.70 -180521.58 Coulomb: 43.695952283104276 1189.0274 27419.63 114723.71 XC: 3.421463379217856 93.1028 2147.00 8983.05 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -21.639621852521316 -588.8441 -13579.07 -56814.82 Residu (E=Steric+OrbInt+Res): -0.000007768200103 -0.0002 -0.00 -0.02 Dispersion Energy: -0.116841003073278 -3.1794 -73.32 -306.77 Total Bonding Energy: -5.903219428094001 -160.6348 -3704.33 -15498.90 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -5.188147541027359 -141.1767 -3255.61 -13621.48 Kinetic Energy: 4.317017313627190 117.4720 2708.97 11334.33 Coulomb (Steric+OrbInt) Energy: -0.246351988563056 -6.7036 -154.59 -646.80 XC Energy: -4.668896209057495 -127.0471 -2929.78 -12258.19 Dispersion Energy: -0.116841003073278 -3.1794 -73.32 -306.77 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.903219428093998 -160.6348 -3704.33 -15498.90 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0000554684 2. Electrostatic (Fit correction): 0.0000000000 Scaled ZORA energy correction, not included in bonding energy (hartree): -0.0001198428 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: -672.947576526221951 -18311.8353 -422281.02 -1766823.61 Exchange GGA: -44.599872590713176 -1213.6243 -27986.85 -117096.95 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -14.315604932650693 -389.5474 -8983.18 -37585.62 -------------------- ----------- ---------- ----------- Total XC: -731.863054049585799 -19915.0070 -459251.05 -1921506.18 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 ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 113: 0.10 -0.01 0.00 0.06 0.01 0.03 -0.00 0.05 0.00 -0.00 0.01 2.63 1.50 0.12 119: -0.00 0.18 -0.00 0.05 0.04 0.01 0.03 0.02 0.00 -0.00 0.00 2.04 0.58 0.37 131: -0.00 0.01 0.00 0.03 0.03 -0.00 0.00 0.15 -0.00 -0.00 0.01 3.17 2.06 0.41 137: 0.09 0.02 -0.00 -0.00 -0.01 -0.03 0.01 -0.06 -0.00 -0.00 0.05 2.64 0.22 0.33 153: 0.00 0.13 1.20 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 155: 2.27 -0.00 -0.01 0.07 2.20 4.78 4.85 0.36 -0.00 0.12 0.45 0.01 0.01 2.41 161: 0.06 -0.00 0.03 0.02 0.38 0.04 0.03 0.14 0.12 -0.00 0.37 0.79 1.88 0.20 164: 0.06 0.02 0.00 0.01 0.00 0.10 0.03 -0.01 0.00 -0.02 2.59 2.80 7.47 0.97 167: 0.28 -0.00 0.01 0.01 0.31 0.04 0.00 0.02 -0.00 0.00 0.09 5.24 2.69 11.63 170: -0.01 0.03 0.01 0.00 0.04 -0.00 0.02 0.03 0.10 -0.00 0.13 0.06 0.40 5.60 178: 0.27 0.01 0.02 -0.00 0.24 0.17 0.10 0.06 0.03 0.00 0.29 0.67 1.93 0.20 181: 0.01 0.05 -0.02 0.08 0.03 -0.00 0.01 -0.02 0.00 -0.02 2.62 3.89 7.92 1.28 184: 0.05 0.02 0.01 0.02 0.03 0.03 0.11 0.02 0.21 0.00 0.06 6.02 1.36 14.08 187: 0.24 0.02 0.12 0.04 0.17 0.13 0.10 0.04 0.01 0.00 0.22 1.10 0.46 1.54 195: 0.08 -0.02 -0.00 0.05 0.10 0.01 -0.01 0.04 -0.00 -0.00 -0.00 0.13 1.26 0.08 198: -0.01 0.12 0.00 0.20 0.46 0.43 0.00 0.28 0.00 0.00 0.26 0.08 1.31 1.75 201: 0.09 0.89 0.02 0.88 0.04 0.08 0.09 1.06 0.00 -0.00 0.02 1.63 0.76 0.29 212: 1.28 0.02 -0.00 0.03 0.05 0.01 0.28 0.01 0.01 0.09 0.28 0.02 0.93 1.60 218: -0.04 -0.00 0.01 0.04 0.68 1.81 1.56 0.04 0.02 0.01 0.37 0.15 0.10 0.77 221: -0.00 0.00 0.00 0.09 1.45 0.03 0.11 0.00 0.01 0.01 0.20 0.01 0.68 1.00 232: 0.11 0.05 0.01 0.36 0.14 0.00 0.03 0.00 0.00 0.00 0.00 1.63 0.82 0.18 235: 0.24 0.35 0.00 0.10 -0.00 0.11 0.07 0.41 0.00 0.00 0.18 28.69 13.95 4.46 236: 0.04 0.04 -0.01 0.01 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -1.94 -0.52 -0.25 280: 0.43 -0.00 0.04 0.04 0.21 0.02 0.36 -0.00 0.00 0.08 2.86 0.04 0.05 0.29 286: 0.83 -0.00 0.01 0.02 0.02 0.43 0.42 0.00 -0.01 0.29 0.55 0.15 -0.00 2.26 300: 0.08 0.06 0.00 0.03 0.00 0.11 0.01 0.00 -0.00 0.00 1.23 1.18 3.14 0.41 303: 0.46 0.00 0.01 0.02 0.29 0.06 0.03 0.00 0.09 0.00 0.05 2.44 1.31 4.98 306: 0.12 0.02 -0.00 0.00 0.00 0.03 0.01 0.02 0.09 -0.00 0.09 0.01 0.27 2.58 317: 0.01 0.17 0.05 0.07 0.06 0.00 0.01 0.00 0.00 0.00 1.21 1.47 3.62 0.49 320: 0.18 0.05 0.02 0.02 0.15 0.08 0.19 0.01 0.22 0.00 0.05 2.16 0.62 6.03 334: 0.01 0.37 0.01 0.42 1.07 0.86 0.01 0.57 0.00 0.00 0.14 0.04 0.70 0.83 337: 0.46 2.41 0.05 2.16 0.10 0.10 0.10 2.16 0.01 0.00 0.01 0.76 0.35 0.14 354: 1.97 0.00 0.02 0.04 0.12 0.77 0.60 0.01 0.00 0.54 0.33 0.05 0.01 1.02 368: 5.12 0.59 0.15 3.33 3.69 0.18 0.30 0.03 0.00 0.04 0.06 0.33 0.00 0.51 371: 0.10 0.31 0.02 0.53 0.24 0.01 0.05 0.10 0.00 0.00 0.05 12.27 7.14 1.80 385: 0.38 0.01 0.00 0.00 0.03 1.40 0.41 0.02 0.01 0.01 -0.00 0.04 0.31 0.04 388: 0.05 0.01 0.01 0.09 1.07 3.23 2.84 0.04 0.03 0.00 0.21 0.06 0.01 0.43 391: 0.07 0.02 0.00 0.20 3.10 0.09 0.31 0.01 0.01 0.01 0.10 -0.00 0.32 0.39 402: 7.17 0.33 0.30 0.13 8.20 4.13 0.34 1.33 0.07 1.85 4.84 2.31 3.47 0.06 405: 0.10 1.20 0.00 0.06 10.62 18.39 17.81 2.22 0.17 0.12 0.04 0.17 1.03 0.58 408: 4.20 11.86 0.23 11.67 0.41 2.01 0.37 48.36 0.39 0.01 0.06 0.14 0.03 -0.00 419: 4.87 0.11 0.22 0.01 0.09 2.96 0.13 0.00 1.43 72.09 2.43 0.16 0.05 0.33 422: 0.14 0.26 0.06 0.74 0.78 0.60 7.02 -0.00 16.66 6.06 10.11 0.17 1.44 6.28 425: 5.54 0.06 0.00 0.21 3.01 3.26 0.00 0.26 60.90 0.00 3.93 0.02 0.31 2.00 436: 16.27 0.03 0.07 1.71 5.81 2.26 0.04 0.12 0.14 0.70 0.81 0.62 0.65 0.98 439: 0.30 0.87 0.08 2.14 2.02 1.08 8.66 0.17 0.78 0.02 7.43 0.90 2.14 0.06 442: 14.07 1.49 0.27 2.93 13.27 13.73 0.09 0.05 1.63 0.03 3.60 0.76 0.23 0.01 453: 0.12 26.03 1.08 19.45 3.64 0.64 0.06 0.01 0.06 0.01 0.00 0.12 -0.00 0.10 456: 0.25 7.68 82.72 2.92 0.17 0.09 0.06 0.00 0.00 0.00 0.03 0.01 0.02 0.08 459: 0.14 14.73 11.51 23.41 -0.01 0.56 0.09 0.01 0.10 0.02 0.01 0.03 0.03 0.10 467: 0.04 0.01 0.00 0.01 0.05 0.07 0.18 -0.00 0.01 0.01 2.06 0.98 0.78 0.11 470: -0.05 0.00 0.01 -0.01 -0.04 0.05 0.02 0.00 0.01 0.80 1.88 1.06 2.65 0.32 471: 0.77 0.00 -0.00 0.00 0.33 0.01 0.12 0.01 0.21 -0.00 0.25 1.38 0.46 3.55 472: 0.01 0.06 0.05 -0.00 0.15 0.12 0.21 0.36 0.48 0.02 0.29 0.04 -0.02 1.15 473: 4.92 0.57 0.02 0.70 0.96 1.58 0.67 0.29 7.60 0.00 -0.00 1.42 3.64 0.04 476: 6.18 -0.00 0.01 0.07 1.44 0.94 1.80 0.06 2.39 2.49 18.51 0.01 0.07 0.35 477: 0.06 0.02 0.01 -0.00 -0.02 0.03 0.10 0.00 0.12 -0.01 1.44 0.04 0.11 0.03 479: 6.18 0.06 0.43 0.34 -0.00 6.50 5.87 0.01 0.45 9.27 4.42 0.30 0.13 1.35 482: 2.62 3.47 0.07 1.96 0.04 0.71 1.17 3.17 0.05 3.18 0.36 0.21 1.25 0.62 485: 0.93 0.02 0.06 0.05 1.84 0.25 -0.00 0.08 3.87 0.13 15.29 2.97 4.83 1.43 486: 0.01 0.01 0.02 -0.00 0.02 -0.00 0.00 0.02 0.29 0.04 1.40 0.21 0.60 0.10 494: 0.00 7.18 0.13 3.48 5.47 1.01 0.22 10.04 0.00 0.13 0.22 0.69 3.51 0.92 497: 3.93 0.02 0.09 0.01 1.46 12.30 16.58 0.91 0.08 0.14 0.82 0.34 0.26 3.14 500: 0.03 3.74 0.00 4.85 1.81 5.86 19.73 4.41 0.04 0.00 0.47 0.06 0.64 1.32 503: 0.06 0.56 0.07 0.21 17.48 0.25 4.82 2.85 -0.00 0.01 0.00 0.09 1.94 0.24 506: 3.09 9.88 0.20 9.11 0.41 1.46 0.16 15.05 0.12 0.02 0.33 0.07 0.05 0.62 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 0.03 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 1.04 0.01 -0.00 0.02 0.03 0.02 1.02 0.01 -0.00 0.02 0.03 0.03 1.09 0.00 -0.00 0.02 0.02 0.04 0.99 0.02 -0.00 0.03 0.03 0.03 0.95 0.00 -0.00 0.02 0.04 0.03 1.00 0.01 -0.00 0.03 0.02 0.02 0.73 0.06 -0.01 0.05 0.03 0.05 1.21 -0.05 0.00 0.02 0.01 0.02 1.50 0.02 -0.00 0.62 0.01 -0.00 0.64 0.01 -0.00 0.73 0.05 -0.01 0.03 0.01 0.01 0.02 0.02 1.50 0.02 -0.00 0.60 0.00 -0.00 0.63 0.01 -0.00 0.75 0.08 -0.01 0.02 0.01 0.01 0.03 0.02 1.46 0.02 -0.00 0.68 0.01 -0.00 0.69 0.00 -0.00 0.77 0.10 -0.01 0.03 0.01 0.01 0.03 0.03 1.47 0.02 -0.00 0.74 0.08 -0.01 0.73 0.03 -0.01 0.68 0.01 -0.00 0.01 0.03 0.02 0.03 0.01 1.12 0.01 -0.00 0.70 0.04 -0.01 0.67 -0.00 -0.00 0.60 0.14 -0.01 0.03 0.01 0.01 0.05 0.03 0.98 -0.02 0.00 0.84 0.01 -0.01 0.94 -0.00 -0.01 0.87 0.02 -0.01 0.01 0.01 0.01 0.01 0.01 0.99 -0.02 0.00 0.87 0.00 -0.01 0.89 -0.00 -0.01 0.88 0.01 -0.01 0.00 0.01 0.00 0.01 0.01 1.46 0.02 -0.00 0.75 0.09 -0.01 0.66 0.01 -0.00 0.66 0.01 -0.00 0.01 0.02 0.03 0.03 0.00 1.88 -0.01 0.00 1.47 -0.01 -0.00 1.47 -0.01 -0.00 1.45 -0.01 -0.00 0.02 0.01 0.01 0.01 0.01 1.89 -0.01 0.00 1.49 -0.01 0.00 1.49 -0.01 -0.00 1.44 -0.01 -0.00 0.02 0.00 0.00 0.02 0.02 1.88 -0.01 0.00 1.50 -0.01 0.00 1.52 -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 1.43 -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 1.87 -0.00 -0.00 1.79 -0.00 0.00 1.48 -0.00 0.00 1.42 -0.02 -0.00 0.02 0.00 0.00 0.02 0.02 1.88 -0.01 0.00 1.45 -0.01 -0.00 1.51 -0.01 -0.00 1.51 -0.01 0.00 0.01 0.02 0.01 0.02 0.01 2.02 -0.01 0.00 1.65 -0.02 0.00 1.73 -0.02 0.00 1.91 -0.01 0.00 0.00 0.01 0.01 0.01 0.01 2.03 -0.01 0.00 1.91 -0.00 0.00 1.56 -0.01 0.00 1.83 -0.00 0.00 0.01 0.01 0.01 0.00 0.01 2.03 -0.00 0.00 1.75 -0.01 0.00 1.65 -0.02 0.00 1.83 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 1.96 -0.01 -0.00 1.61 -0.00 -0.00 1.94 0.00 -0.00 1.61 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.47 0.06 0.00 0.00 0.12 -0.07 1.32 0.01 -0.00 1.24 -0.01 -0.00 1.53 0.01 -0.00 1.57 0.02 -0.00 1.18 -0.01 -0.00 0.50 0.02 -0.00 -0.11 0.00 -0.05 1.19 -0.00 -0.00 1.39 -0.01 -0.00 1.37 -0.00 -0.00 1.38 0.01 -0.00 1.47 0.00 -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 ------------------------------------------------------------------------------------- -20.110 2.00 7 A 20.30% 1 S -13.644 2.00 13 C 18.78% 1 S -13.644 2.00 14 C 17.72% 1 S -13.644 2.00 15 C 8.42% 1 P:z -5.259 0.67 13 C 6.28% 1 S -23.873 2.00 21 O 5.36% 1 S -6.532 1.00 3 H 4.74% 1 S -6.532 1.00 1 H 4.72% 1 S -6.532 1.00 2 H 4.14% 1 S -6.532 1.00 4 H 2.69% 1 S -6.532 1.00 5 H 2.58% 1 S -19.913 2.00 25 Br 1.92% 1 S -6.532 1.00 6 H -1.54% 2 P:z 4.579 0.00 13 C 1.39% 1 P:x -5.259 0.67 14 C 1.35% 1 P:x -5.259 0.67 15 C 1.06% 1 P:x -5.259 0.67 13 C -20.047 2.00 8 A 48.32% 1 S -19.913 2.00 26 Br 43.27% 1 S -19.913 2.00 25 Br 5.03% 1 S -6.532 1.00 7 H -1.68% 2 S 2.395 0.00 7 H -19.808 2.00 9 A 52.43% 1 S -19.913 2.00 25 Br 42.50% 1 S -19.913 2.00 26 Br 1.54% 1 S -6.532 1.00 7 H -19.213 2.00 10 A 96.62% 1 S -19.913 2.00 23 Br 1.48% 1 S -19.913 2.00 25 Br -18.576 2.00 11 A 98.36% 1 S -19.913 2.00 24 Br 0.95% 1 S -19.913 2.00 23 Br -18.481 2.00 12 A 25.39% 1 S -13.644 2.00 15 C 24.21% 1 S -13.644 2.00 14 C 7.73% 1 S -6.532 1.00 4 H 7.68% 1 P:x -5.259 0.67 13 C 7.43% 1 S -6.532 1.00 6 H 7.08% 1 S -6.532 1.00 5 H 6.82% 1 S -6.532 1.00 2 H 6.66% 1 S -6.532 1.00 1 H 5.92% 1 S -6.532 1.00 3 H -5.65% 2 P:x 4.579 0.00 13 C 1.56% 1 P:x -9.062 1.33 21 O -15.163 2.00 13 A 21.14% 1 S -13.644 2.00 10 C 16.20% 1 S -13.644 2.00 9 C 12.92% 1 P:z -9.062 1.33 18 O 9.37% 1 S -23.873 2.00 18 O 6.65% 1 P:z -9.062 1.33 17 O 6.51% 1 S -23.873 2.00 17 O 4.28% 1 S -4.246 1.00 27 Ru 4.06% 1 D:yz -5.054 1.40 27 Ru 3.16% 1 S -13.644 2.00 16 C 2.80% 1 D:z2 -5.054 1.40 27 Ru 2.73% 1 P:z -5.259 0.67 10 C 2.13% 1 P:y -9.062 1.33 17 O 2.02% 1 P:y -9.062 1.33 18 O 1.88% 1 P:z -5.259 0.67 9 C 1.29% 1 P:x -9.062 1.33 20 O 1.08% 1 S -23.873 2.00 20 O 1.04% 1 P:x -9.062 1.33 17 O -14.752 2.00 14 A 16.16% 1 P:z -9.062 1.33 21 O 14.40% 1 S -13.644 2.00 11 C 7.81% 1 S -13.644 2.00 12 C 7.10% 1 S -13.644 2.00 13 C 5.91% 1 S -23.873 2.00 21 O 5.69% 1 P:z -9.062 1.33 19 O 4.81% 1 S -4.246 1.00 28 Ru 4.78% 1 S -23.873 2.00 19 O 2.92% 1 P:z -5.259 0.67 11 C 2.83% 1 P:x -9.062 1.33 22 O 2.83% 1 S -23.873 2.00 22 O 2.33% 1 P:z -5.259 0.67 15 C 2.21% 1 P:x -5.259 0.67 14 C 2.12% 1 S -6.532 1.00 1 H 2.04% 1 S -6.532 1.00 2 H 1.98% 1 S -13.644 2.00 15 C 1.55% 1 D:xz -5.054 1.40 28 Ru 1.44% 1 S -6.532 1.00 6 H 1.32% 1 S -6.532 1.00 3 H 1.27% 1 D:z2 -5.054 1.40 28 Ru 1.09% 1 S -6.532 1.00 4 H 1.06% 1 P:x -5.259 0.67 12 C 1.05% 1 P:y -9.062 1.33 22 O 1.04% 1 S -13.644 2.00 14 C 1.01% 1 S -6.532 1.00 5 H -14.577 2.00 15 A 23.83% 1 S -13.644 2.00 16 C 15.80% 1 P:x -9.062 1.33 20 O 12.49% 1 P:z -9.062 1.33 18 O 11.10% 1 S -23.873 2.00 20 O 8.50% 1 S -13.644 2.00 10 C 7.59% 1 S -23.873 2.00 18 O 3.62% 1 P:z -9.062 1.33 17 O 3.48% 1 S -13.644 2.00 9 C 2.82% 1 S -23.873 2.00 17 O 2.80% 1 P:x -5.259 0.67 16 C 1.84% 1 P:y -9.062 1.33 18 O 1.80% 1 D:x2-y2 -5.054 1.40 27 Ru 1.49% 1 D:z2 -5.054 1.40 27 Ru 1.49% 1 P:y -9.062 1.33 20 O 1.02% 1 P:y -9.062 1.33 17 O -14.552 2.00 16 A 14.69% 1 S -13.644 2.00 9 C 14.67% 1 S -13.644 2.00 16 C 14.52% 1 P:z -9.062 1.33 17 O 11.48% 1 S -23.873 2.00 17 O 9.69% 1 P:x -9.062 1.33 20 O 7.07% 1 S -23.873 2.00 20 O 7.00% 1 P:z -9.062 1.33 18 O 4.58% 1 P:y -9.062 1.33 17 O 4.08% 1 S -13.644 2.00 10 C 4.06% 1 S -23.873 2.00 18 O 1.65% 1 P:x -9.062 1.33 17 O 1.30% 1 P:x -5.259 0.67 16 C 1.21% 1 D:x2-y2 -5.054 1.40 27 Ru 1.20% 1 P:y -9.062 1.33 20 O 1.14% 1 P:y -9.062 1.33 18 O 1.07% 1 D:z2 -5.054 1.40 27 Ru -14.422 2.00 17 A 30.81% 1 S -13.644 2.00 12 C 16.08% 1 P:x -9.062 1.33 22 O 14.22% 1 S -23.873 2.00 22 O 6.41% 1 P:z -9.062 1.33 21 O 5.45% 1 P:y -9.062 1.33 22 O 3.73% 1 S -13.644 2.00 13 C 3.14% 1 S -23.873 2.00 21 O 2.68% 1 P:x -5.259 0.67 12 C 2.50% 1 D:xy -5.054 1.40 28 Ru -2.01% 1 P:x -0.064 0.00 28 Ru 1.67% 1 D:z2 -5.054 1.40 28 Ru 1.30% 1 P:x -5.259 0.67 14 C 1.22% 1 P:z -5.259 0.67 15 C 1.21% 1 S -6.532 1.00 3 H 1.04% 1 D:xz -5.054 1.40 28 Ru -14.173 2.00 18 A 26.57% 1 S -13.644 2.00 11 C 19.25% 1 P:z -9.062 1.33 19 O 13.94% 1 S -23.873 2.00 19 O 4.16% 1 S -13.644 2.00 13 C 3.68% 1 S -13.644 2.00 12 C 3.41% 1 P:z -9.062 1.33 21 O 2.85% 1 P:x -9.062 1.33 22 O 2.49% 1 P:x -9.062 1.33 19 O 2.45% 1 D:z2 -5.054 1.40 28 Ru 2.29% 1 S -23.873 2.00 21 O 2.27% 1 P:x -5.259 0.67 14 C 2.20% 1 P:z -5.259 0.67 11 C 2.18% 1 S -23.873 2.00 22 O -1.94% 1 P:z -0.064 0.00 28 Ru 1.21% 1 P:z -5.259 0.67 15 C 1.16% 1 S -6.532 1.00 6 H 1.13% 1 S -6.532 1.00 5 H 1.08% 1 S -6.532 1.00 4 H 1.02% 1 P:y -9.062 1.33 19 O -12.887 2.00 19 A 13.49% 1 P:z -9.062 1.33 18 O 12.03% 1 P:z -9.062 1.33 17 O 8.67% 1 P:z -5.259 0.67 10 C 6.26% 1 D:yz -5.054 1.40 27 Ru 6.01% 1 D:z2 -5.054 1.40 27 Ru 5.84% 1 P:z -5.259 0.67 9 C 5.75% 1 S -13.644 2.00 10 C 4.41% 1 S -4.246 1.00 27 Ru 4.23% 1 S -23.873 2.00 17 O 3.84% 1 S -13.644 2.00 9 C 3.56% 1 S -23.873 2.00 18 O 3.35% 1 P:y -9.062 1.33 17 O 3.16% 1 P:y -9.062 1.33 18 O 2.65% 2 P:z 4.579 0.00 10 C 1.98% 1 P:y -5.259 0.67 9 C 1.66% 2 P:z 4.579 0.00 9 C 1.27% 1 P:x -9.062 1.33 17 O 1.14% 1 D:xz -5.054 1.40 27 Ru 1.05% 1 P:x -5.259 0.67 9 C 1.01% 1 P:y -5.259 0.67 13 C -12.770 2.00 20 A 17.31% 1 P:z -9.062 1.33 21 O 15.17% 1 P:x -5.259 0.67 14 C 7.59% 1 P:x -5.259 0.67 15 C 6.30% 1 P:z -5.259 0.67 13 C 5.96% 1 P:x -5.259 0.67 13 C 5.64% 1 S -6.532 1.00 6 H 5.16% 1 P:z -9.062 1.33 19 O 4.25% 1 S -6.532 1.00 4 H 3.15% 1 S -6.532 1.00 5 H 3.06% 1 S -13.644 2.00 13 C 2.20% 2 P:z 4.579 0.00 13 C 2.12% 1 S -23.873 2.00 19 O 2.04% 1 D:xz -5.054 1.40 28 Ru 1.82% 1 S -23.873 2.00 21 O 1.53% 2 P:x 4.579 0.00 13 C 1.40% 1 P:y -9.062 1.33 21 O 1.13% 1 D:z2 -5.054 1.40 28 Ru 1.09% 1 P:z -5.259 0.67 11 C -12.512 2.00 21 A 13.58% 1 P:y -5.259 0.67 13 C 10.61% 1 P:y -9.062 1.33 18 O 9.51% 1 P:y -9.062 1.33 21 O 8.56% 1 P:y -5.259 0.67 14 C 8.10% 1 P:y -5.259 0.67 15 C 6.34% 1 P:x -9.062 1.33 18 O 6.09% 1 P:y -5.259 0.67 10 C 4.98% 1 S -6.532 1.00 1 H 3.45% 1 P:z -9.062 1.33 18 O 3.34% 1 S -6.532 1.00 4 H 2.89% 1 P:x -5.259 0.67 13 C 2.71% 1 P:x -5.259 0.67 10 C 2.66% 1 S -6.532 1.00 5 H 2.65% 1 P:x -9.062 1.33 21 O 2.06% 1 S -6.532 1.00 2 H 1.38% 1 S -6.532 1.00 3 H 1.15% 1 P:z -5.259 0.67 14 C -1.09% 2 P:y 4.579 0.00 15 C -1.01% 2 P:y 4.579 0.00 14 C -1.01% 2 P:y 4.579 0.00 13 C -12.334 2.00 22 A 15.64% 1 P:x -9.062 1.33 21 O 12.42% 1 P:z -5.259 0.67 14 C 9.68% 1 S -6.532 1.00 3 H 8.06% 1 P:x -5.259 0.67 13 C 7.88% 1 P:z -5.259 0.67 15 C 5.02% 1 P:z -5.259 0.67 13 C 3.56% 1 P:x -5.259 0.67 15 C 3.50% 1 P:x -9.062 1.33 18 O 3.48% 1 S -6.532 1.00 2 H 2.38% 1 P:y -5.259 0.67 13 C 2.08% 1 S -6.532 1.00 1 H 1.76% 1 P:x -5.259 0.67 10 C 1.48% 1 P:z -9.062 1.33 22 O 1.40% 1 S -23.873 2.00 21 O 1.28% 1 P:y -9.062 1.33 21 O 1.27% 1 S -6.532 1.00 5 H 1.20% 2 P:x 4.579 0.00 13 C 1.11% 1 P:x -9.062 1.33 17 O 1.03% 2 P:z 4.579 0.00 13 C 1.03% 1 P:x -5.259 0.67 14 C -12.256 2.00 23 A 21.53% 1 P:x -9.062 1.33 17 O 15.29% 1 P:x -9.062 1.33 18 O 11.75% 1 P:x -5.259 0.67 9 C 7.29% 1 P:x -5.259 0.67 10 C 6.98% 1 P:z -9.062 1.33 20 O 4.83% 1 P:z -5.259 0.67 16 C 3.78% 1 D:xz -5.054 1.40 27 Ru 2.72% 1 P:y -5.259 0.67 13 C 2.58% 1 P:y -9.062 1.33 20 O 1.90% 1 P:y -9.062 1.33 17 O 1.86% 1 P:y -9.062 1.33 21 O 1.67% 1 P:x -5.259 0.67 16 C 1.61% 1 P:z -9.062 1.33 17 O 1.50% 1 P:y -5.259 0.67 14 C 1.37% 1 D:xy -5.054 1.40 27 Ru 1.16% 1 S -6.532 1.00 2 H 1.10% 1 P:y -9.062 1.33 18 O -12.220 2.00 24 A 23.00% 1 P:x -9.062 1.33 20 O 14.08% 1 P:x -5.259 0.67 16 C 11.56% 1 S -13.644 2.00 16 C 8.19% 1 P:x -9.062 1.33 18 O 5.14% 1 S -23.873 2.00 20 O 4.72% 1 D:x2-y2 -5.054 1.40 27 Ru 4.42% 1 P:x -5.259 0.67 10 C 4.14% 1 D:z2 -5.054 1.40 27 Ru 3.66% 2 P:x 4.579 0.00 16 C 2.43% 1 P:x -9.062 1.33 17 O 2.09% 1 P:y -5.259 0.67 16 C 2.03% 1 D:xy -5.054 1.40 27 Ru 1.92% 1 S -4.246 1.00 27 Ru 1.64% 1 P:y -9.062 1.33 20 O 1.57% 2 S 11.729 0.00 16 C 1.44% 1 P:x -5.259 0.67 9 C 1.17% 1 P:y -9.062 1.33 17 O -12.117 2.00 25 A 30.60% 1 P:y -9.062 1.33 17 O 12.84% 1 P:y -9.062 1.33 18 O 10.98% 1 P:y -5.259 0.67 9 C 7.36% 1 P:z -9.062 1.33 17 O 5.68% 1 P:y -5.259 0.67 10 C 5.40% 1 P:z -5.259 0.67 9 C 2.00% 1 P:y -5.259 0.67 14 C 1.97% 1 P:y -5.259 0.67 13 C 1.91% 1 P:z -9.062 1.33 18 O 1.50% 1 D:yz -5.054 1.40 27 Ru 1.47% 1 P:x -9.062 1.33 18 O 1.46% 1 D:x2-y2 -5.054 1.40 27 Ru 1.12% 1 P:x -9.062 1.33 20 O 1.11% 1 P:y -9.062 1.33 21 O -12.018 2.00 26 A 14.49% 1 P:x -9.062 1.33 17 O 13.84% 1 P:x -9.062 1.33 18 O 12.53% 1 P:y -9.062 1.33 18 O 10.43% 1 P:z -9.062 1.33 17 O 8.37% 1 P:y -9.062 1.33 17 O 5.92% 1 P:x -5.259 0.67 9 C 5.29% 1 P:y -5.259 0.67 10 C 5.00% 1 P:x -5.259 0.67 10 C 3.78% 1 P:y -5.259 0.67 9 C 3.43% 1 P:z -5.259 0.67 9 C 2.68% 1 P:z -9.062 1.33 18 O 1.56% 1 P:x -5.259 0.67 16 C 1.55% 1 P:x -9.062 1.33 20 O 1.28% 1 S -13.644 2.00 16 C -12.009 2.00 27 A 22.14% 1 P:x -9.062 1.33 22 O 11.02% 1 S -13.644 2.00 12 C 8.80% 1 P:x -5.259 0.67 12 C 5.41% 1 P:y -5.259 0.67 12 C 4.95% 1 D:xy -5.054 1.40 28 Ru 4.89% 1 S -23.873 2.00 22 O 4.79% 1 P:y -9.062 1.33 22 O 4.53% 1 P:z -5.259 0.67 12 C 4.23% 1 P:x -9.062 1.33 19 O 3.14% 1 D:x2-y2 -5.054 1.40 28 Ru 2.98% 1 S -4.246 1.00 28 Ru 2.95% 1 D:z2 -5.054 1.40 28 Ru 2.83% 2 P:x 4.579 0.00 12 C 2.26% 1 P:x -5.259 0.67 11 C 1.52% 1 P:y -9.062 1.33 18 O 1.41% 2 S 11.729 0.00 12 C 1.41% 1 P:y -5.259 0.67 11 C 1.32% 1 P:x -9.062 1.33 17 O 1.19% 1 P:z -5.259 0.67 11 C -1.00% 1 P:x -0.064 0.00 28 Ru -11.996 2.00 28 A 14.81% 1 P:y -9.062 1.33 18 O 11.62% 1 P:x -9.062 1.33 17 O 10.58% 1 P:x -9.062 1.33 18 O 10.16% 1 P:y -9.062 1.33 17 O 5.61% 1 P:y -5.259 0.67 10 C 4.41% 1 P:y -5.259 0.67 9 C 3.90% 1 P:x -5.259 0.67 9 C 3.88% 1 P:x -5.259 0.67 10 C 2.41% 1 P:y -5.259 0.67 14 C 2.33% 1 P:x -9.062 1.33 20 O 1.89% 1 P:x -5.259 0.67 12 C 1.88% 1 P:y -5.259 0.67 13 C 1.73% 1 S -13.644 2.00 16 C 1.63% 1 P:x -5.259 0.67 16 C 1.49% 1 P:z -9.062 1.33 18 O 1.48% 1 S -6.532 1.00 4 H 1.31% 1 P:y -9.062 1.33 22 O 1.19% 1 S -13.644 2.00 12 C 1.18% 1 P:y -9.062 1.33 21 O 1.04% 1 D:x2-y2 -5.054 1.40 27 Ru 1.01% 1 P:z -9.062 1.33 22 O -11.774 2.00 29 A 12.41% 1 P:z -9.062 1.33 22 O 8.45% 1 P:z -9.062 1.33 20 O 8.40% 1 P:x -9.062 1.33 19 O 8.31% 1 P:z -5.259 0.67 11 C 6.96% 1 P:z -5.259 0.67 12 C 6.57% 1 P:z -9.062 1.33 19 O 6.51% 1 S -13.644 2.00 11 C 4.11% 1 P:z -5.259 0.67 16 C 3.95% 1 D:xz -5.054 1.40 28 Ru 3.27% 1 P:x -5.259 0.67 12 C 2.70% 1 D:z2 -5.054 1.40 28 Ru 2.68% 1 P:y -9.062 1.33 22 O 2.22% 1 P:z -9.062 1.33 21 O 2.09% 1 P:y -5.259 0.67 11 C 1.89% 1 S -23.873 2.00 19 O 1.62% 2 P:z 4.579 0.00 11 C 1.57% 1 P:x -9.062 1.33 17 O 1.21% 1 P:x -5.259 0.67 15 C 1.13% 1 S -6.532 1.00 6 H 1.02% 1 D:xy -5.054 1.40 28 Ru 1.01% 1 P:z -5.259 0.67 13 C -11.729 2.00 30 A 49.20% 1 P:y -9.062 1.33 20 O 21.86% 1 P:y -5.259 0.67 16 C 3.94% 1 P:x -9.062 1.33 20 O 2.59% 1 P:z -9.062 1.33 20 O 2.57% 1 P:x -5.259 0.67 16 C 1.97% 1 P:z -9.062 1.33 19 O 1.84% 1 D:xy -5.054 1.40 27 Ru 1.31% 1 S -13.644 2.00 11 C 1.18% 1 P:z -5.259 0.67 16 C 1.04% 1 P:z -5.259 0.67 11 C 1.02% 1 P:x -5.259 0.67 11 C -11.709 2.00 31 A 38.04% 1 P:z -9.062 1.33 20 O 17.21% 1 P:z -5.259 0.67 16 C 6.23% 1 P:x -9.062 1.33 17 O 5.61% 1 P:x -9.062 1.33 18 O 2.26% 1 P:z -9.062 1.33 19 O 2.23% 1 P:y -9.062 1.33 18 O 2.00% 1 P:y -9.062 1.33 20 O 1.93% 1 P:z -5.259 0.67 11 C 1.86% 1 S -13.644 2.00 11 C 1.53% 1 P:x -5.259 0.67 10 C 1.03% 1 S -13.644 2.00 9 C 1.02% 1 P:z -5.259 0.67 10 C 1.00% 1 D:z2 -5.054 1.40 28 Ru -11.642 2.00 32 A 13.35% 1 P:z -9.062 1.33 22 O 11.15% 1 P:z -9.062 1.33 19 O 10.78% 1 P:x -5.259 0.67 11 C 6.69% 1 P:y -9.062 1.33 19 O 6.61% 1 S -13.644 2.00 11 C 4.95% 1 P:x -9.062 1.33 19 O 4.75% 1 P:z -5.259 0.67 12 C 4.58% 1 P:z -5.259 0.67 11 C 2.94% 1 P:y -9.062 1.33 20 O 2.93% 1 D:z2 -5.054 1.40 28 Ru 2.78% 1 P:z -5.259 0.67 15 C 2.65% 1 D:yz -5.054 1.40 28 Ru 2.63% 1 S -6.532 1.00 1 H 1.98% 1 P:x -5.259 0.67 12 C 1.88% 1 S -4.246 1.00 28 Ru 1.58% 1 P:x -5.259 0.67 13 C 1.54% 1 P:z -9.062 1.33 20 O 1.51% 1 P:y -5.259 0.67 15 C 1.46% 1 S -23.873 2.00 19 O 1.21% 1 P:y -5.259 0.67 16 C -11.516 2.00 33 A 34.18% 1 P:y -9.062 1.33 22 O 16.65% 1 P:y -5.259 0.67 12 C 8.71% 1 P:x -9.062 1.33 22 O 7.14% 1 P:y -9.062 1.33 19 O 5.52% 1 P:z -9.062 1.33 22 O 4.55% 1 P:y -5.259 0.67 11 C 4.39% 1 P:x -5.259 0.67 12 C 3.55% 1 P:x -9.062 1.33 19 O 3.26% 1 P:z -9.062 1.33 19 O 2.68% 1 P:x -5.259 0.67 11 C 2.65% 1 P:z -5.259 0.67 12 C 1.77% 1 D:x2-y2 -5.054 1.40 28 Ru -11.372 2.00 34 A 40.86% 1 P:y -9.062 1.33 19 O 17.82% 1 P:y -5.259 0.67 11 C 8.95% 1 P:y -9.062 1.33 22 O 5.49% 1 P:x -9.062 1.33 19 O 4.67% 1 P:z -9.062 1.33 19 O 3.53% 1 P:y -5.259 0.67 12 C 3.01% 1 P:z -9.062 1.33 22 O 2.86% 1 P:z -5.259 0.67 11 C 2.31% 1 P:x -5.259 0.67 11 C 1.89% 1 P:x -9.062 1.33 22 O 1.42% 1 D:yz -5.054 1.40 28 Ru 1.22% 1 P:z -5.259 0.67 12 C -11.259 2.00 35 A 30.12% 1 P:x -9.062 1.33 19 O 18.60% 1 P:z -9.062 1.33 22 O 9.60% 1 P:x -5.259 0.67 11 C 6.34% 1 P:z -5.259 0.67 12 C 5.39% 1 P:x -9.062 1.33 22 O 5.09% 1 P:y -9.062 1.33 19 O 2.65% 1 P:y -9.062 1.33 22 O 2.32% 1 P:y -5.259 0.67 11 C 1.79% 1 P:y -5.259 0.67 12 C 1.53% 1 P:z -5.259 0.67 11 C 1.32% 1 S -6.532 1.00 1 H -10.965 2.00 36 A 17.21% 1 S -13.644 2.00 9 C 16.65% 1 S -13.644 2.00 10 C 9.14% 1 P:z -5.259 0.67 10 C 7.50% 1 P:z -5.259 0.67 9 C 4.89% 1 P:z -9.062 1.33 18 O 4.88% 1 S -6.532 1.00 7 H -4.74% 1 P:z -0.064 0.00 27 Ru 4.35% 1 P:z -9.062 1.33 17 O 3.96% 1 P:x -7.718 1.67 26 Br 3.60% 1 P:z -9.062 1.33 20 O 3.02% 1 P:z -7.718 1.67 26 Br 2.21% 1 P:y -5.259 0.67 9 C 1.88% 1 P:y -9.062 1.33 17 O 1.53% 1 P:y -5.259 0.67 10 C 1.38% 1 P:x -5.259 0.67 9 C 1.34% 1 S -6.532 1.00 3 H 1.26% 1 P:z -7.718 1.67 25 Br 1.20% 1 P:z -5.259 0.67 14 C 1.18% 1 P:y -9.062 1.33 20 O 1.13% 1 S -19.913 2.00 26 Br 1.00% 1 P:z -9.062 1.33 22 O -10.793 2.00 37 A 10.67% 1 P:z -5.259 0.67 15 C 9.13% 1 S -6.532 1.00 2 H 8.98% 1 S -6.532 1.00 3 H 8.62% 1 P:z -5.259 0.67 14 C 6.85% 1 S -6.532 1.00 5 H 6.24% 1 P:z -9.062 1.33 21 O 4.35% 1 S -6.532 1.00 6 H 4.13% 1 P:y -5.259 0.67 14 C 3.45% 1 S -13.644 2.00 9 C 3.35% 1 S -13.644 2.00 10 C 3.34% 2 P:z 4.579 0.00 13 C 3.17% 1 S -6.532 1.00 7 H 3.07% 1 P:x -7.718 1.67 26 Br 2.36% 1 P:y -5.259 0.67 15 C 2.34% 1 P:z -7.718 1.67 26 Br 1.66% 1 P:z -5.259 0.67 10 C 1.57% 1 P:x -9.062 1.33 21 O 1.36% 1 P:z -5.259 0.67 9 C 1.04% 1 S -13.644 2.00 11 C 1.02% 1 S -13.644 2.00 13 C -10.706 2.00 38 A 12.29% 1 S -6.532 1.00 1 H 10.15% 1 P:y -5.259 0.67 15 C 7.95% 1 P:y -5.259 0.67 14 C 7.69% 1 P:z -7.718 1.67 26 Br 7.35% 1 S -6.532 1.00 7 H 6.73% 1 S -6.532 1.00 4 H 5.74% 1 S -6.532 1.00 3 H 4.91% 1 P:x -7.718 1.67 26 Br 4.48% 1 P:z -5.259 0.67 14 C 3.65% 1 P:x -5.259 0.67 15 C 3.51% 1 P:z -9.062 1.33 21 O 3.21% 1 S -6.532 1.00 6 H 2.37% 1 P:z -9.062 1.33 22 O 1.92% 1 P:z -5.259 0.67 15 C 1.58% 1 S -19.913 2.00 26 Br 1.46% 1 S -6.532 1.00 5 H 1.31% 2 S 2.395 0.00 7 H 1.18% 2 P:z 4.579 0.00 13 C 1.18% 1 S -6.532 1.00 2 H 1.00% 1 S -13.644 2.00 11 C -10.692 2.00 39 A 13.62% 1 S -6.532 1.00 7 H 12.43% 1 P:z -7.718 1.67 26 Br 10.80% 1 P:x -7.718 1.67 26 Br 8.56% 1 P:y -5.259 0.67 15 C 7.86% 1 P:y -5.259 0.67 14 C 6.56% 1 S -6.532 1.00 2 H 4.62% 1 S -6.532 1.00 5 H 4.61% 1 S -6.532 1.00 4 H 3.53% 1 S -6.532 1.00 1 H 3.01% 1 S -19.913 2.00 26 Br 2.35% 1 S -13.644 2.00 10 C 2.29% 1 S -13.644 2.00 9 C 2.13% 2 S 2.395 0.00 7 H 1.81% 1 P:z -5.259 0.67 15 C 1.72% 1 P:z -5.259 0.67 10 C 1.42% 1 P:x -7.718 1.67 25 Br -10.100 2.00 40 A 20.33% 1 S -6.532 1.00 6 H 18.00% 1 P:x -5.259 0.67 15 C 10.17% 1 P:z -5.259 0.67 14 C 8.27% 1 S -6.532 1.00 3 H 7.66% 1 P:x -5.259 0.67 14 C 7.15% 1 S -6.532 1.00 5 H 4.15% 1 S -6.532 1.00 4 H 3.20% 1 P:x -9.062 1.33 21 O 2.76% 1 P:x -5.259 0.67 13 C 2.63% 2 P:x 4.579 0.00 13 C 1.92% 1 P:z -5.259 0.67 15 C 1.83% 1 S -6.532 1.00 2 H 1.56% 1 S -6.532 1.00 1 H 1.49% 2 P:x 4.579 0.00 15 C -9.915 2.00 41 A 47.29% 1 P:y -9.062 1.33 21 O 7.76% 1 P:y -5.259 0.67 14 C 5.80% 1 P:y -5.259 0.67 15 C 5.13% 1 S -6.532 1.00 2 H 4.86% 1 S -6.532 1.00 1 H 4.61% 1 S -6.532 1.00 4 H 4.61% 1 S -6.532 1.00 5 H 4.25% 1 P:y -5.259 0.67 13 C 1.83% 1 P:x -9.062 1.33 21 O 1.54% 1 P:z -9.062 1.33 21 O 1.18% 1 D:xy -5.054 1.40 28 Ru 1.02% 2 P:y 4.579 0.00 13 C -9.249 2.00 42 A 24.37% 1 S -6.532 1.00 8 H 16.31% 1 P:y -7.718 1.67 25 Br 7.27% 1 D:yz -5.054 1.40 28 Ru 6.75% 1 D:xy -5.054 1.40 28 Ru 6.43% 1 P:y -7.718 1.67 23 Br 5.65% 1 S -4.246 1.00 28 Ru 5.32% 1 D:yz -5.054 1.40 27 Ru 4.33% 1 P:y -7.718 1.67 24 Br 4.29% 1 D:x2-y2 -5.054 1.40 28 Ru 2.87% 1 P:z -7.718 1.67 25 Br 2.50% 1 D:xy -5.054 1.40 27 Ru 2.45% 1 D:xz -5.054 1.40 28 Ru 2.23% 1 D:z2 -5.054 1.40 28 Ru 1.94% 1 S -4.246 1.00 27 Ru 1.21% 1 D:xz -5.054 1.40 27 Ru 1.20% 1 D:x2-y2 -5.054 1.40 27 Ru 1.08% 1 P:z -7.718 1.67 23 Br 1.04% 1 P:z -7.718 1.67 24 Br -9.172 2.00 43 A 19.33% 1 P:y -7.718 1.67 25 Br 9.88% 1 D:yz -5.054 1.40 27 Ru 9.39% 1 S -6.532 1.00 8 H 9.05% 1 D:x2-y2 -5.054 1.40 28 Ru 8.93% 1 P:z -7.718 1.67 25 Br 7.86% 1 D:x2-y2 -5.054 1.40 27 Ru 5.59% 1 P:y -7.718 1.67 23 Br 4.45% 1 P:y -7.718 1.67 24 Br 4.12% 1 D:yz -5.054 1.40 28 Ru 3.89% 1 S -4.246 1.00 27 Ru 3.18% 1 S -4.246 1.00 28 Ru 2.70% 1 P:x -7.718 1.67 25 Br 1.74% 1 P:x -7.718 1.67 23 Br 1.70% 1 P:z -7.718 1.67 23 Br 1.63% 1 P:z -7.718 1.67 24 Br 1.61% 1 D:z2 -5.054 1.40 28 Ru 1.09% 1 P:x -7.718 1.67 24 Br -8.594 2.00 44 A 40.08% 1 P:x -7.718 1.67 25 Br 11.59% 1 P:x -7.718 1.67 23 Br 7.34% 1 D:xy -5.054 1.40 27 Ru 4.49% 1 D:xy -5.054 1.40 28 Ru 4.29% 1 P:y -7.718 1.67 25 Br 3.76% 1 D:xz -5.054 1.40 27 Ru 3.64% 1 S -13.644 2.00 12 C 3.19% 1 S -6.532 1.00 8 H 1.82% 1 P:z -7.718 1.67 25 Br 1.75% 1 D:yz -5.054 1.40 28 Ru 1.43% 1 P:y -9.062 1.33 20 O 1.33% 1 P:z -7.718 1.67 23 Br 1.28% 1 D:z2 -5.054 1.40 27 Ru 1.11% 1 P:x -5.259 0.67 12 C -8.205 2.00 45 A 14.93% 1 P:z -7.718 1.67 25 Br 14.10% 1 D:yz -5.054 1.40 27 Ru 12.84% 1 D:z2 -5.054 1.40 27 Ru 8.87% 1 D:xz -5.054 1.40 27 Ru 8.76% 1 D:x2-y2 -5.054 1.40 27 Ru 5.36% 1 P:y -7.718 1.67 25 Br 3.59% 1 P:z -7.718 1.67 24 Br 3.26% 1 P:z -7.718 1.67 23 Br 3.16% 1 P:y -9.062 1.33 17 O 2.95% 1 P:y -9.062 1.33 18 O 1.88% 1 D:xz -5.054 1.40 28 Ru 1.84% 1 D:yz -5.054 1.40 28 Ru 1.58% 1 P:z -9.062 1.33 20 O 1.31% 1 D:x2-y2 -5.054 1.40 28 Ru 1.30% 1 P:z -7.718 1.67 26 Br 1.11% 1 P:x -7.718 1.67 26 Br -8.146 2.00 46 A 27.73% 1 D:xz -5.054 1.40 27 Ru 12.82% 1 D:xy -5.054 1.40 27 Ru 6.23% 1 D:z2 -5.054 1.40 27 Ru 5.44% 1 P:z -7.718 1.67 25 Br 4.55% 1 P:x -9.062 1.33 18 O 4.46% 1 P:z -9.062 1.33 20 O 4.13% 1 P:x -7.718 1.67 23 Br 3.96% 1 P:z -7.718 1.67 23 Br 3.31% 1 P:x -9.062 1.33 17 O 2.66% 1 P:y -7.718 1.67 25 Br 2.39% 1 P:x -9.062 1.33 21 O 1.78% 1 P:y -7.718 1.67 23 Br 1.34% 1 D:z2 -5.054 1.40 28 Ru 1.22% 1 P:x -5.259 0.67 10 C 1.16% 1 P:y -9.062 1.33 20 O 1.14% 1 P:z -7.718 1.67 24 Br -8.047 2.00 47 A 29.40% 1 P:x -7.718 1.67 23 Br 17.13% 1 P:y -7.718 1.67 23 Br 12.72% 1 D:x2-y2 -5.054 1.40 27 Ru 6.19% 1 P:x -7.718 1.67 24 Br 5.37% 1 S -6.532 1.00 8 H 4.21% 1 D:xy -5.054 1.40 27 Ru 3.06% 1 S -13.644 2.00 16 C 2.49% 1 D:xz -5.054 1.40 27 Ru 1.76% 1 D:x2-y2 -5.054 1.40 28 Ru 1.66% 1 P:y -7.718 1.67 24 Br 1.31% 1 P:x -5.259 0.67 16 C 1.16% 1 P:y -9.062 1.33 20 O 1.08% 1 P:x -9.062 1.33 21 O 1.05% 1 P:x -0.064 0.00 27 Ru -7.909 2.00 48 A 21.13% 1 P:y -7.718 1.67 24 Br 11.04% 1 P:x -9.062 1.33 21 O 6.04% 1 P:y -7.718 1.67 25 Br 5.43% 1 D:xz -5.054 1.40 27 Ru 4.81% 1 P:x -7.718 1.67 23 Br 3.94% 1 P:z -7.718 1.67 24 Br 3.46% 1 P:x -7.718 1.67 25 Br 3.35% 1 P:z -7.718 1.67 25 Br 3.05% 1 D:yz -5.054 1.40 27 Ru 2.88% 1 P:y -7.718 1.67 23 Br 2.77% 1 D:x2-y2 -5.054 1.40 28 Ru 2.75% 1 P:y -0.064 0.00 27 Ru 2.13% 1 D:xz -5.054 1.40 28 Ru 2.00% 1 P:z -7.718 1.67 23 Br 1.89% 1 D:z2 -5.054 1.40 27 Ru 1.80% 1 S -6.532 1.00 8 H 1.57% 1 P:x -5.259 0.67 14 C 1.51% 1 D:xy -5.054 1.40 28 Ru 1.37% 1 D:x2-y2 -5.054 1.40 27 Ru 1.30% 1 P:x -7.718 1.67 24 Br 1.12% 1 P:z -5.259 0.67 15 C -7.816 2.00 49 A 23.77% 1 P:x -9.062 1.33 21 O 8.25% 1 D:xz -5.054 1.40 28 Ru 7.79% 1 P:y -7.718 1.67 24 Br 5.53% 1 P:z -7.718 1.67 24 Br 5.44% 1 D:z2 -5.054 1.40 28 Ru 4.21% 1 P:y -7.718 1.67 25 Br 3.42% 1 D:z2 -5.054 1.40 27 Ru 3.36% 1 P:x -5.259 0.67 14 C 2.98% 1 P:z -5.259 0.67 15 C 2.78% 1 P:y -9.062 1.33 21 O 2.68% 1 D:xy -5.054 1.40 27 Ru 2.57% 1 P:z -9.062 1.33 22 O 1.72% 1 P:x -9.062 1.33 19 O 1.69% 1 P:z -9.062 1.33 21 O 1.66% 1 P:x -5.259 0.67 13 C 1.27% 1 P:z -7.718 1.67 25 Br 1.19% 1 S -6.532 1.00 8 H 1.16% 1 P:x -5.259 0.67 15 C -7.464 2.00 50 A 13.70% 1 D:xz -5.054 1.40 28 Ru 10.01% 1 D:yz -5.054 1.40 28 Ru 8.09% 1 D:xy -5.054 1.40 27 Ru 5.61% 1 P:y -7.718 1.67 25 Br 5.37% 1 P:x -9.062 1.33 21 O 5.08% 1 D:yz -5.054 1.40 27 Ru 5.08% 1 D:x2-y2 -5.054 1.40 28 Ru 4.79% 1 P:y -7.718 1.67 24 Br 4.37% 1 P:x -7.718 1.67 25 Br 4.08% 1 P:x -7.718 1.67 24 Br 3.58% 1 D:z2 -5.054 1.40 27 Ru 3.44% 1 P:x -7.718 1.67 23 Br 2.85% 1 P:x -9.062 1.33 19 O 2.61% 1 P:z -9.062 1.33 22 O 2.25% 1 D:xz -5.054 1.40 27 Ru 1.78% 1 P:y -9.062 1.33 19 O 1.47% 1 P:x -7.718 1.67 26 Br 1.30% 1 P:y -9.062 1.33 18 O 1.06% 1 P:y -9.062 1.33 20 O -7.337 2.00 51 A 16.27% 1 P:x -7.718 1.67 25 Br 14.07% 1 P:z -7.718 1.67 25 Br 7.17% 1 P:x -7.718 1.67 23 Br 6.18% 1 D:x2-y2 -5.054 1.40 27 Ru 6.18% 1 D:xy -5.054 1.40 27 Ru 5.54% 1 P:z -7.718 1.67 24 Br 5.12% 1 P:x -9.062 1.33 21 O 4.92% 1 D:z2 -5.054 1.40 27 Ru 4.87% 1 P:x -7.718 1.67 24 Br 4.20% 1 P:z -7.718 1.67 23 Br 3.93% 1 D:x2-y2 -5.054 1.40 28 Ru 3.09% 1 D:yz -5.054 1.40 28 Ru 2.62% 1 D:xz -5.054 1.40 27 Ru 2.27% 1 S -6.532 1.00 8 H 1.97% 1 P:y -9.062 1.33 20 O 1.28% 1 S -13.644 2.00 12 C -7.054 2.00 52 A 26.03% 1 P:x -7.718 1.67 26 Br 14.73% 1 P:z -7.718 1.67 26 Br 11.86% 1 P:z -7.718 1.67 23 Br 9.88% 1 D:yz -5.054 1.40 28 Ru 7.68% 1 P:y -7.718 1.67 26 Br 7.18% 1 D:z2 -5.054 1.40 28 Ru 3.74% 1 D:xy -5.054 1.40 28 Ru 3.47% 1 D:xz -5.054 1.40 27 Ru 2.41% 1 P:y -9.062 1.33 19 O 1.49% 1 P:z -7.718 1.67 25 Br 1.20% 1 P:y -7.718 1.67 23 Br -7.038 2.00 53 A 82.72% 1 P:y -7.718 1.67 26 Br 11.51% 1 P:z -7.718 1.67 26 Br 1.20% 1 P:y 11.052 0.00 7 H 1.08% 1 P:x -7.718 1.67 26 Br -6.992 2.00 54 A 23.41% 1 P:z -7.718 1.67 26 Br 19.45% 1 P:x -7.718 1.67 26 Br 11.67% 1 P:z -7.718 1.67 23 Br 9.11% 1 D:yz -5.054 1.40 28 Ru 4.85% 1 D:xy -5.054 1.40 28 Ru 3.48% 1 D:z2 -5.054 1.40 28 Ru 3.33% 1 P:x -9.062 1.33 21 O 2.93% 1 P:z -7.718 1.67 25 Br 2.92% 1 P:y -7.718 1.67 26 Br 2.16% 1 P:y -9.062 1.33 19 O 2.14% 1 P:y -7.718 1.67 25 Br 1.96% 1 D:xz -5.054 1.40 27 Ru 1.71% 1 P:x -7.718 1.67 25 Br -6.877 2.00 55 A 17.48% 1 D:xz -5.054 1.40 28 Ru 13.27% 1 P:z -7.718 1.67 25 Br 10.62% 1 P:y -7.718 1.67 23 Br 8.20% 1 P:x -7.718 1.67 23 Br 5.81% 1 P:x -7.718 1.67 25 Br 5.47% 1 D:z2 -5.054 1.40 28 Ru 3.69% 1 P:x -9.062 1.33 21 O 3.64% 1 P:x -7.718 1.67 26 Br 3.10% 1 P:z -9.062 1.33 22 O 3.01% 1 P:z -7.718 1.67 24 Br 2.20% 1 S -6.532 1.00 8 H 2.02% 1 P:y -7.718 1.67 25 Br 1.84% 1 D:yz -5.054 1.40 27 Ru 1.81% 1 D:xy -5.054 1.40 28 Ru 1.46% 1 D:x2-y2 -5.054 1.40 28 Ru 1.45% 1 P:z -5.259 0.67 12 C 1.44% 1 D:x2-y2 -5.054 1.40 27 Ru 1.07% 1 P:x -9.062 1.33 19 O 1.07% 1 P:y -9.062 1.33 22 O -6.807 2.00 56 A 18.39% 1 P:y -7.718 1.67 23 Br 13.73% 1 P:z -7.718 1.67 25 Br 12.30% 1 D:x2-y2 -5.054 1.40 28 Ru 6.50% 1 D:xy -5.054 1.40 27 Ru 5.86% 1 D:xy -5.054 1.40 28 Ru 4.78% 1 S -6.532 1.00 8 H 4.13% 1 P:x -7.718 1.67 23 Br 3.26% 1 P:z -7.718 1.67 24 Br 3.23% 1 P:y -9.062 1.33 22 O 2.96% 1 P:x -7.718 1.67 24 Br 2.26% 1 P:x -7.718 1.67 25 Br 2.01% 1 P:z -7.718 1.67 23 Br 1.81% 1 P:y -5.259 0.67 12 C 1.58% 1 D:z2 -5.054 1.40 27 Ru 1.46% 1 D:yz -5.054 1.40 28 Ru 1.40% 1 P:x -9.062 1.33 22 O 1.08% 1 P:y -7.718 1.67 25 Br 1.01% 1 D:z2 -5.054 1.40 28 Ru -6.578 2.00 57 A 19.73% 1 D:xy -5.054 1.40 28 Ru 17.81% 1 P:y -7.718 1.67 23 Br 16.58% 1 D:x2-y2 -5.054 1.40 28 Ru 8.66% 1 P:y -7.718 1.67 25 Br 7.02% 1 P:y -7.718 1.67 24 Br 5.87% 1 D:xy -5.054 1.40 27 Ru 4.85% 1 S -6.532 1.00 8 H 4.82% 1 D:xz -5.054 1.40 28 Ru 2.84% 1 P:y -9.062 1.33 22 O 1.80% 1 D:x2-y2 -5.054 1.40 27 Ru 1.56% 1 P:y -5.259 0.67 12 C 1.17% 1 D:xz -5.054 1.40 27 Ru -6.343 2.00 58 A 48.36% 1 P:z -7.718 1.67 23 Br 15.05% 1 D:yz -5.054 1.40 28 Ru 10.04% 1 D:z2 -5.054 1.40 28 Ru 4.41% 1 D:xy -5.054 1.40 28 Ru 3.17% 1 D:xz -5.054 1.40 27 Ru 2.85% 1 D:xz -5.054 1.40 28 Ru 2.22% 1 P:y -7.718 1.67 23 Br 2.16% 1 P:y -9.062 1.33 19 O 1.33% 1 P:x -7.718 1.67 23 Br 1.06% 1 P:y -5.259 0.67 11 C -5.910 2.00 59 A 60.90% 1 P:z -7.718 1.67 24 Br 16.66% 1 P:y -7.718 1.67 24 Br 7.60% 1 D:z2 -5.054 1.40 27 Ru 3.87% 1 D:yz -5.054 1.40 27 Ru 2.39% 1 D:x2-y2 -5.054 1.40 27 Ru 1.63% 1 P:z -7.718 1.67 25 Br 1.43% 1 P:x -7.718 1.67 24 Br -5.867 2.00 60 A 72.09% 1 P:x -7.718 1.67 24 Br 9.27% 1 D:xy -5.054 1.40 27 Ru 6.06% 1 P:y -7.718 1.67 24 Br 3.18% 1 D:xz -5.054 1.40 27 Ru 2.49% 1 D:x2-y2 -5.054 1.40 27 Ru 1.85% 1 P:x -7.718 1.67 23 Br -3.902 0.00 61 A 18.51% 1 D:x2-y2 -5.054 1.40 27 Ru 15.29% 1 D:yz -5.054 1.40 27 Ru 10.11% 1 P:y -7.718 1.67 24 Br 7.43% 1 P:y -7.718 1.67 25 Br 4.84% 1 P:x -7.718 1.67 23 Br 4.42% 1 D:xy -5.054 1.40 27 Ru 3.93% 1 P:z -7.718 1.67 24 Br 3.60% 1 P:z -7.718 1.67 25 Br 2.86% 1 S -13.644 2.00 16 C 2.62% 1 P:x -5.259 0.67 10 C 2.59% 1 P:x -5.259 0.67 9 C 2.43% 1 P:x -7.718 1.67 24 Br 2.06% 1 S -4.246 1.00 27 Ru 1.88% 1 P:x -0.064 0.00 27 Ru 1.44% 2 D:x2-y2 5.217 0.00 27 Ru 1.40% 2 D:yz 5.217 0.00 27 Ru 1.23% 1 P:x -9.062 1.33 17 O 1.21% 1 P:x -9.062 1.33 18 O -3.275 0.00 62 A 28.69% 1 P:y -5.259 0.67 13 C 12.27% 1 P:y -9.062 1.33 21 O 6.02% 1 P:y -5.259 0.67 10 C 5.24% 1 P:y -5.259 0.67 9 C 3.89% 1 P:x -5.259 0.67 10 C 3.17% 1 S -6.532 1.00 4 H 2.97% 1 D:yz -5.054 1.40 27 Ru 2.80% 1 P:x -5.259 0.67 9 C 2.64% 1 S -6.532 1.00 5 H 2.63% 1 S -6.532 1.00 1 H 2.44% 1 P:y -9.062 1.33 17 O 2.31% 1 P:x -7.718 1.67 23 Br 2.16% 1 P:y -9.062 1.33 18 O 2.04% 1 S -6.532 1.00 2 H -1.94% 2 P:y 4.579 0.00 13 C 1.63% 1 P:x -5.259 0.67 13 C 1.63% 1 P:y -5.259 0.67 11 C 1.47% 1 P:x -9.062 1.33 18 O 1.42% 1 D:z2 -5.054 1.40 27 Ru 1.38% 1 P:y -0.064 0.00 27 Ru 1.18% 1 P:x -9.062 1.33 17 O 1.10% 1 P:z -5.259 0.67 10 C 1.06% 1 P:x -0.064 0.00 27 Ru -3.108 0.00 63 A 13.95% 1 P:y -5.259 0.67 13 C 7.92% 1 P:x -5.259 0.67 10 C 7.47% 1 P:x -5.259 0.67 9 C 7.14% 1 P:y -9.062 1.33 21 O 4.83% 1 D:yz -5.054 1.40 27 Ru 3.64% 1 D:z2 -5.054 1.40 27 Ru 3.62% 1 P:x -9.062 1.33 18 O 3.51% 1 D:z2 -5.054 1.40 28 Ru 3.47% 1 P:x -7.718 1.67 23 Br 3.14% 1 P:x -9.062 1.33 17 O 2.69% 1 P:y -5.259 0.67 9 C 2.65% 1 P:x -0.064 0.00 27 Ru 2.14% 1 P:y -7.718 1.67 25 Br 2.06% 1 S -6.532 1.00 4 H 1.94% 1 D:xz -5.054 1.40 28 Ru 1.93% 1 S -13.644 2.00 10 C 1.88% 1 S -13.644 2.00 9 C 1.50% 1 S -6.532 1.00 1 H 1.44% 1 P:y -7.718 1.67 24 Br 1.36% 1 P:y -5.259 0.67 10 C 1.31% 1 P:y -9.062 1.33 17 O 1.31% 1 P:x -5.259 0.67 11 C 1.26% 1 S -13.644 2.00 11 C 1.25% 1 D:xz -5.054 1.40 27 Ru 1.03% 1 P:y -7.718 1.67 23 Br -3.032 0.00 64 A 14.08% 1 P:y -5.259 0.67 10 C 11.63% 1 P:y -5.259 0.67 9 C 6.28% 1 P:y -7.718 1.67 24 Br 6.03% 1 P:y -9.062 1.33 18 O 5.60% 1 P:z -5.259 0.67 9 C 4.98% 1 P:y -9.062 1.33 17 O 4.46% 1 P:y -5.259 0.67 13 C 3.55% 1 P:y -0.064 0.00 27 Ru 3.14% 1 D:x2-y2 -5.054 1.40 28 Ru 2.58% 1 P:z -9.062 1.33 17 O 2.41% 1 S -6.532 1.00 8 H 2.26% 1 P:y -5.259 0.67 16 C 2.00% 1 P:z -7.718 1.67 24 Br 1.80% 1 P:y -9.062 1.33 21 O 1.75% 1 P:x -5.259 0.67 11 C 1.60% 1 S -13.644 2.00 12 C 1.54% 1 P:z -5.259 0.67 10 C 1.43% 1 D:yz -5.054 1.40 27 Ru 1.35% 1 D:xy -5.054 1.40 27 Ru 1.32% 1 D:xy -5.054 1.40 28 Ru 1.28% 1 P:x -5.259 0.67 10 C 1.15% 1 P:z -0.064 0.00 27 Ru 1.02% 1 P:y -9.062 1.33 20 O -2.878 0.00 65 A 8.44% 1 D:z2 -5.054 1.40 28 Ru 7.18% 1 P:x -5.259 0.67 10 C 6.95% 1 P:z -5.259 0.67 12 C 5.79% 1 D:xz -5.054 1.40 28 Ru 5.68% 1 P:x -5.259 0.67 9 C 4.70% 1 P:x -5.259 0.67 11 C 4.48% 1 D:xy -5.054 1.40 28 Ru 4.02% 1 P:z -0.064 0.00 28 Ru 3.80% 1 S -13.644 2.00 12 C 3.61% 1 P:x -7.718 1.67 25 Br 3.46% 1 S -13.644 2.00 11 C 3.00% 1 P:x -9.062 1.33 18 O 2.80% 1 P:z -9.062 1.33 22 O 2.70% 1 P:y -5.259 0.67 10 C 2.68% 1 P:y -5.259 0.67 13 C 2.42% 1 P:x -9.062 1.33 19 O 2.36% 1 P:x -9.062 1.33 17 O 2.11% 1 P:z -5.259 0.67 9 C 1.84% 1 P:x -9.062 1.33 21 O 1.46% 1 P:x -5.259 0.67 12 C 1.25% 1 D:x2-y2 -5.054 1.40 28 Ru 1.20% 1 P:x -9.062 1.33 22 O 1.19% 2 D:z2 5.217 0.00 28 Ru 1.16% 1 P:y -7.718 1.67 25 Br 1.05% 1 P:y -9.062 1.33 18 O 1.03% 1 P:y -7.718 1.67 24 Br 1.03% 1 P:z -9.062 1.33 21 O 1.02% 1 P:z -9.062 1.33 17 O -2.575 0.00 66 A 13.32% 1 S -6.532 1.00 8 H 12.37% 1 D:x2-y2 -5.054 1.40 28 Ru 11.41% 1 P:y -5.259 0.67 12 C 7.47% 1 D:yz -5.054 1.40 28 Ru 4.71% 1 P:y -9.062 1.33 22 O 4.26% 1 P:y -7.718 1.67 23 Br 4.11% 1 P:y -5.259 0.67 11 C 3.98% 1 P:y -5.259 0.67 13 C 3.61% 1 P:x -5.259 0.67 12 C 2.72% 1 P:y -0.064 0.00 28 Ru 2.65% 1 P:x -5.259 0.67 10 C 2.55% 1 D:xz -5.054 1.40 28 Ru 2.01% 1 P:y -9.062 1.33 21 O 1.78% 1 P:x -0.064 0.00 28 Ru 1.76% 1 P:x -5.259 0.67 11 C 1.59% 1 P:y -9.062 1.33 19 O 1.59% 1 P:z -5.259 0.67 11 C 1.38% 1 P:x -5.259 0.67 9 C 1.35% 1 S -13.644 2.00 11 C 1.29% 1 P:y -7.718 1.67 25 Br 1.27% 1 P:z -7.718 1.67 23 Br 1.23% 1 P:x -9.062 1.33 22 O 1.04% 1 P:z -9.062 1.33 19 O 1.00% 1 P:x -9.062 1.33 18 O -2.310 0.00 67 A 11.97% 1 P:x -5.259 0.67 10 C 10.41% 1 S -13.644 2.00 16 C 9.68% 1 D:z2 -5.054 1.40 27 Ru 8.51% 1 D:x2-y2 -5.054 1.40 27 Ru 6.21% 1 P:x -5.259 0.67 9 C 4.64% 1 P:x -9.062 1.33 18 O 4.41% 1 S -13.644 2.00 10 C 4.14% 1 S -13.644 2.00 9 C 3.64% 1 D:xy -5.054 1.40 27 Ru 3.42% 2 D:z2 5.217 0.00 27 Ru 3.25% 1 D:yz -5.054 1.40 27 Ru 3.07% 1 P:x -9.062 1.33 17 O 2.69% 1 D:xz -5.054 1.40 27 Ru 2.67% 1 P:y -5.259 0.67 9 C 2.12% 1 P:x -7.718 1.67 23 Br 2.08% 2 D:yz 5.217 0.00 27 Ru 1.42% 2 D:x2-y2 5.217 0.00 27 Ru 1.19% 2 P:x 4.579 0.00 16 C 1.08% 1 P:y -7.718 1.67 23 Br 1.05% 1 P:y -5.259 0.67 16 C -2.059 0.00 68 A 46.51% 1 P:z -5.259 0.67 16 C 18.94% 1 P:z -9.062 1.33 20 O 11.02% 1 P:y -5.259 0.67 16 C 5.75% 1 P:x -5.259 0.67 9 C 4.38% 1 P:y -9.062 1.33 20 O 3.83% 1 P:x -5.259 0.67 10 C -2.71% 2 P:z 9.417 0.00 20 O 2.53% 1 P:x -5.259 0.67 16 C 2.45% 1 P:x -9.062 1.33 17 O 1.91% 1 D:xz -5.054 1.40 27 Ru 1.64% 1 P:x -9.062 1.33 18 O -1.51% 2 P:z 4.579 0.00 16 C 1.38% 1 P:z -0.064 0.00 27 Ru 1.07% 1 P:x -9.062 1.33 20 O -1.877 0.00 69 A 32.95% 1 P:y -5.259 0.67 16 C 12.65% 1 P:y -9.062 1.33 20 O 8.80% 1 P:z -5.259 0.67 12 C 8.27% 1 P:z -5.259 0.67 16 C 5.65% 1 D:xy -5.054 1.40 27 Ru 4.08% 1 P:y -5.259 0.67 10 C 3.49% 1 P:x -5.259 0.67 16 C 3.35% 1 P:z -9.062 1.33 22 O 3.24% 1 P:z -9.062 1.33 20 O 2.30% 1 P:y -5.259 0.67 11 C -2.05% 2 P:y 9.417 0.00 20 O 1.62% 1 D:xz -5.054 1.40 28 Ru 1.53% 1 P:y -9.062 1.33 18 O 1.34% 1 P:x -9.062 1.33 20 O 1.31% 1 D:yz -5.054 1.40 28 Ru 1.19% 1 P:y -5.259 0.67 9 C 1.06% 1 D:x2-y2 -5.054 1.40 27 Ru -1.01% 2 P:y 4.579 0.00 16 C -1.820 0.00 70 A 20.41% 1 P:z -5.259 0.67 12 C 7.97% 1 P:x -5.259 0.67 11 C 7.79% 1 P:z -9.062 1.33 22 O 7.36% 1 P:y -5.259 0.67 16 C 7.05% 1 P:y -5.259 0.67 11 C 5.87% 1 P:z -5.259 0.67 16 C 5.05% 1 D:xz -5.054 1.40 28 Ru 3.85% 1 P:y -5.259 0.67 9 C 3.25% 1 D:yz -5.054 1.40 28 Ru 2.92% 1 P:y -9.062 1.33 20 O 2.88% 1 P:x -9.062 1.33 19 O 2.82% 1 P:y -9.062 1.33 19 O 2.26% 1 D:xz -5.054 1.40 27 Ru 2.25% 1 P:z -9.062 1.33 20 O 1.79% 1 P:x -5.259 0.67 10 C 1.59% 1 D:x2-y2 -5.054 1.40 28 Ru -1.53% 2 P:z 9.417 0.00 22 O 1.37% 1 P:y -9.062 1.33 17 O 1.30% 1 P:x -5.259 0.67 9 C 1.18% 1 D:z2 -5.054 1.40 28 Ru 1.17% 1 D:xy -5.054 1.40 28 Ru 1.04% 1 P:x -0.064 0.00 28 Ru -1.799 0.00 71 A 20.09% 1 P:x -5.259 0.67 9 C 19.53% 1 P:x -5.259 0.67 10 C 7.47% 1 D:xz -5.054 1.40 27 Ru 7.40% 1 P:x -9.062 1.33 17 O 6.96% 1 P:x -9.062 1.33 18 O 6.49% 1 P:y -5.259 0.67 9 C 4.25% 1 P:z -5.259 0.67 12 C 4.00% 1 P:y -5.259 0.67 10 C 2.41% 1 D:x2-y2 -5.054 1.40 27 Ru 2.35% 1 P:y -9.062 1.33 17 O 2.15% 2 D:xz 5.217 0.00 27 Ru 1.94% 1 D:yz -5.054 1.40 27 Ru 1.92% 1 P:z -5.259 0.67 16 C 1.79% 1 P:y -5.259 0.67 16 C 1.63% 1 P:z -9.062 1.33 22 O 1.44% 1 D:xy -5.054 1.40 27 Ru 1.40% 1 P:y -9.062 1.33 18 O -1.27% 2 P:x 9.417 0.00 17 O -1.20% 2 P:x 9.417 0.00 18 O -1.679 0.00 72 A 23.90% 1 P:y -5.259 0.67 10 C 15.77% 1 P:y -5.259 0.67 9 C 10.33% 1 P:z -5.259 0.67 9 C 9.24% 1 D:z2 -5.054 1.40 27 Ru 8.43% 1 P:y -9.062 1.33 18 O 5.95% 1 P:y -9.062 1.33 17 O 4.68% 1 P:x -5.259 0.67 9 C 4.20% 1 P:x -5.259 0.67 10 C 3.46% 1 P:z -9.062 1.33 17 O 2.86% 1 P:z -5.259 0.67 10 C 2.18% 2 D:z2 5.217 0.00 27 Ru 1.75% 1 P:x -9.062 1.33 17 O 1.54% 1 D:yz -5.054 1.40 27 Ru 1.46% 1 P:x -9.062 1.33 18 O -1.25% 2 P:y 9.417 0.00 18 O 1.10% 1 D:xy -5.054 1.40 27 Ru 1.09% 1 P:z -9.062 1.33 18 O -1.05% 2 P:y 4.579 0.00 10 C 1.04% 1 P:z -5.259 0.67 16 C -1.496 0.00 73 A 26.22% 1 P:x -5.259 0.67 11 C 12.99% 1 P:z -5.259 0.67 12 C 9.52% 1 P:x -9.062 1.33 19 O 5.59% 1 D:xz -5.054 1.40 28 Ru 5.25% 1 P:z -9.062 1.33 22 O 4.84% 1 S -13.644 2.00 12 C 4.71% 1 P:y -5.259 0.67 12 C 4.70% 1 S -13.644 2.00 11 C 4.65% 1 P:y -5.259 0.67 11 C 4.45% 1 D:z2 -5.054 1.40 28 Ru 2.78% 1 P:z -5.259 0.67 11 C 2.29% 1 P:y -9.062 1.33 22 O 2.15% 1 P:z -9.062 1.33 19 O 2.11% 1 P:y -9.062 1.33 19 O 1.98% 1 P:x -5.259 0.67 12 C 1.82% 1 D:xy -5.054 1.40 28 Ru 1.69% 2 D:xz 5.217 0.00 28 Ru -1.39% 2 P:x 4.579 0.00 11 C -1.28% 2 P:x 9.417 0.00 19 O 1.21% 2 D:z2 5.217 0.00 28 Ru -1.392 0.00 74 A 31.59% 1 P:y -5.259 0.67 11 C 19.58% 1 P:y -5.259 0.67 12 C 11.95% 1 P:y -9.062 1.33 19 O 7.11% 1 P:y -9.062 1.33 22 O 5.64% 1 P:z -5.259 0.67 12 C 4.92% 1 P:x -5.259 0.67 12 C 4.25% 1 D:yz -5.054 1.40 28 Ru 3.24% 1 P:z -5.259 0.67 11 C 3.23% 1 D:z2 -5.054 1.40 28 Ru 2.89% 1 D:x2-y2 -5.054 1.40 28 Ru 2.07% 1 P:z -9.062 1.33 22 O -2.00% 2 P:y 9.417 0.00 19 O 1.97% 1 P:x -9.062 1.33 22 O 1.57% 1 P:x -5.259 0.67 11 C -1.41% 2 P:y 4.579 0.00 11 C -1.29% 2 P:y 9.417 0.00 22 O 1.21% 1 D:xz -5.054 1.40 28 Ru -1.16% 2 P:y 4.579 0.00 12 C 1.04% 1 P:z -9.062 1.33 19 O -1.066 0.00 75 A 27.40% 1 S -6.532 1.00 8 H 11.19% 1 D:xy -5.054 1.40 28 Ru 9.96% 1 P:x -5.259 0.67 11 C 6.67% 1 P:y -5.259 0.67 12 C 6.55% 1 D:z2 -5.054 1.40 28 Ru 4.06% 1 P:x -9.062 1.33 19 O 3.74% 1 P:y -5.259 0.67 11 C -2.79% 1 P:y -0.064 0.00 28 Ru -2.69% 1 S -4.246 1.00 28 Ru 2.56% 1 P:x -5.259 0.67 12 C 2.30% 1 D:yz -5.054 1.40 28 Ru 2.21% 1 P:y -9.062 1.33 22 O 2.07% 1 P:x -9.062 1.33 22 O 1.61% 1 P:y -9.062 1.33 19 O -1.05% 2 S 11.729 0.00 12 C -1.03% 2 S 2.395 0.00 8 H -0.789 0.00 76 A 30.24% 1 S -6.532 1.00 7 H 11.68% 2 S 2.395 0.00 1 H 8.83% 2 S 2.395 0.00 3 H 7.30% 2 S 2.395 0.00 2 H 6.61% 1 P:x -7.718 1.67 26 Br 6.15% 2 S 0.970 0.00 28 Ru 5.96% 2 S 2.395 0.00 4 H 5.45% 1 P:z -7.718 1.67 26 Br 5.43% 1 S -6.532 1.00 1 H -4.55% 2 S 6.733 0.00 26 Br 4.33% 2 S 0.970 0.00 27 Ru 4.08% 1 S -6.532 1.00 3 H 3.97% 1 S -6.532 1.00 2 H 3.97% 2 S 2.395 0.00 7 H 3.58% 1 S -6.532 1.00 4 H -3.22% 2 S 2.395 0.00 5 H 2.82% 1 S -6.532 1.00 8 H -2.43% 2 S 2.395 0.00 8 H -2.09% 2 S 11.729 0.00 14 C -1.76% 2 S 11.729 0.00 15 C -1.65% 3 S 40.869 0.00 7 H 1.55% 1 S -19.913 2.00 26 Br -1.44% 1 S -6.532 1.00 5 H -1.37% 2 P:x 3.833 0.00 26 Br 1.30% 1 S -4.246 1.00 28 Ru -1.25% 2 S 2.395 0.00 6 H 1.23% 1 D:xz 8.463 0.00 26 Br 1.19% 1 P:x -7.718 1.67 25 Br 1.18% 1 P:y -5.259 0.67 11 C -0.559 0.00 77 A 32.67% 1 S -6.532 1.00 7 H 14.07% 2 S 2.395 0.00 3 H 13.33% 2 S 2.395 0.00 1 H 8.58% 2 S 2.395 0.00 4 H 8.00% 1 P:z -7.718 1.67 26 Br 7.13% 1 S -6.532 1.00 1 H 6.50% 1 P:x -7.718 1.67 26 Br 6.38% 1 S -6.532 1.00 3 H 5.51% 2 S 2.395 0.00 2 H 5.05% 1 S -6.532 1.00 4 H -4.11% 2 S 6.733 0.00 26 Br 4.10% 1 S -6.532 1.00 2 H 2.58% 1 D:xz 8.463 0.00 26 Br -2.37% 2 S 11.729 0.00 14 C -2.22% 2 S 2.395 0.00 6 H -2.21% 2 S 2.395 0.00 7 H -2.15% 2 S 2.395 0.00 5 H -2.05% 2 P:z 4.579 0.00 15 C -1.75% 2 S 11.729 0.00 15 C -1.59% 2 P:z 3.833 0.00 26 Br 1.51% 2 S 0.970 0.00 28 Ru -1.49% 2 P:z 4.579 0.00 13 C 1.48% 1 P:x -7.718 1.67 25 Br 1.48% 1 S -19.913 2.00 26 Br -1.22% 3 S 40.869 0.00 7 H -1.20% 2 P:x 4.579 0.00 15 C -1.20% 1 S -6.532 1.00 6 H 0.164 0.00 78 A 69.95% 2 S 0.970 0.00 28 Ru 10.07% 2 S 2.395 0.00 2 H -8.99% 2 S 2.395 0.00 8 H 8.35% 2 S 2.395 0.00 4 H 8.00% 1 S -4.246 1.00 28 Ru 6.39% 1 S -6.532 1.00 2 H 5.81% 1 S -6.532 1.00 4 H 4.72% 2 S 2.395 0.00 1 H 4.06% 1 S -6.532 1.00 1 H -2.85% 2 P:z 4.579 0.00 15 C -2.30% 2 P:z 4.579 0.00 13 C -2.18% 2 P:x 4.579 0.00 13 C -1.71% 1 S -6.532 1.00 8 H -1.31% 2 P:z 4.579 0.00 14 C 1.11% 2 S 2.395 0.00 6 H -1.02% 1 P:x -0.064 0.00 28 Ru 0.256 0.00 79 A 82.55% 2 S 0.970 0.00 27 Ru 11.34% 1 S -4.246 1.00 27 Ru 5.04% 2 S 2.395 0.00 1 H -3.48% 2 S 2.395 0.00 7 H 3.41% 1 S -6.532 1.00 1 H 2.62% 1 S -6.532 1.00 7 H -1.97% 2 S 0.970 0.00 28 Ru -1.94% 2 S 6.733 0.00 24 Br -1.70% 2 P:y 4.579 0.00 15 C 1.45% 1 P:x -5.259 0.67 16 C 0.556 0.00 80 A 28.64% 1 S -6.532 1.00 3 H 27.45% 2 S 2.395 0.00 3 H 19.41% 2 S 2.395 0.00 1 H 19.11% 1 S -6.532 1.00 1 H -10.90% 2 P:z 4.579 0.00 14 C 9.89% 2 S 0.970 0.00 28 Ru -9.24% 2 P:y 4.579 0.00 15 C 8.83% 2 S 2.395 0.00 6 H -6.07% 2 P:x 4.579 0.00 13 C 4.79% 2 S 2.395 0.00 5 H 3.02% 1 S -6.532 1.00 6 H -2.48% 1 P:x -5.259 0.67 13 C -2.26% 2 P:x 4.579 0.00 14 C 1.99% 1 P:z -5.259 0.67 14 C -1.45% 2 S 11.729 0.00 14 C -1.26% 2 S 2.395 0.00 8 H 1.21% 1 S -6.532 1.00 7 H -1.12% 2 S 11.729 0.00 15 C 0.862 0.00 81 A 29.55% 1 S -6.532 1.00 2 H 23.20% 2 S 2.395 0.00 2 H -17.90% 2 P:y 4.579 0.00 15 C 16.39% 2 S 0.970 0.00 28 Ru 15.64% 2 S 2.395 0.00 4 H 7.63% 1 S -6.532 1.00 4 H 6.48% 1 S -6.532 1.00 1 H 6.37% 1 S -6.532 1.00 5 H 4.96% 1 P:y -5.259 0.67 15 C -3.68% 2 P:x 4.579 0.00 14 C -3.29% 2 P:z 4.579 0.00 14 C 2.63% 2 P:y 4.579 0.00 14 C -2.28% 2 P:z 4.579 0.00 15 C -2.13% 2 P:x 4.579 0.00 13 C 1.72% 1 P:z -5.259 0.67 14 C -1.67% 2 S 2.395 0.00 3 H 1.40% 2 P:y 4.579 0.00 13 C -1.34% 2 P:x 4.579 0.00 15 C 1.34% 2 P:z 4.579 0.00 10 C 1.30% 1 P:y -5.259 0.67 13 C 1.30% 3 S 40.869 0.00 2 H -1.17% 2 S 2.395 0.00 8 H 1.12% 3 S 40.869 0.00 1 H 1.08% 1 S -4.246 1.00 27 Ru 1.07% 2 S 0.970 0.00 27 Ru 1.083 0.00 82 A 14.18% 1 S -6.532 1.00 3 H 13.66% 1 S -6.532 1.00 4 H 12.69% 1 S -6.532 1.00 1 H -12.27% 2 P:z 4.579 0.00 14 C 12.17% 1 S -6.532 1.00 6 H 11.64% 2 S 2.395 0.00 6 H 6.30% 2 S 2.395 0.00 7 H -5.36% 2 P:y 4.579 0.00 15 C 5.12% 1 P:z -5.259 0.67 14 C -4.94% 2 P:x 4.579 0.00 15 C 4.00% 2 S 2.395 0.00 5 H 3.76% 1 P:y -5.259 0.67 15 C 3.24% 2 S 2.395 0.00 4 H 2.75% 1 S -6.532 1.00 5 H -2.35% 2 S 2.395 0.00 3 H 2.16% 2 S 2.395 0.00 2 H -2.02% 2 P:z 4.579 0.00 15 C 2.02% 1 S -6.532 1.00 2 H 1.83% 1 P:y -5.259 0.67 14 C 1.66% 2 P:z 4.579 0.00 9 C 1.55% 1 P:z -5.259 0.67 15 C 1.36% 2 S 0.970 0.00 28 Ru -1.27% 2 S 6.733 0.00 26 Br 1.22% 1 S -13.644 2.00 13 C 1.09% 2 P:x 4.579 0.00 16 C -1.07% 1 P:x -5.259 0.67 15 C 1.01% 3 S 40.869 0.00 1 H 1.241 0.00 83 A 20.62% 1 S -6.532 1.00 4 H 15.98% 1 S -6.532 1.00 6 H -13.42% 2 P:y 4.579 0.00 14 C 9.61% 1 S -6.532 1.00 2 H 8.41% 1 P:x -5.259 0.67 14 C 7.72% 2 P:x 4.579 0.00 14 C 7.49% 1 S -6.532 1.00 3 H 6.88% 1 P:z -5.259 0.67 15 C 6.30% 1 S -6.532 1.00 5 H 5.84% 2 S 2.395 0.00 7 H -5.79% 2 P:z 4.579 0.00 14 C 5.42% 2 S 2.395 0.00 3 H 4.75% 1 P:y -5.259 0.67 14 C -4.61% 2 S 2.395 0.00 2 H 4.06% 2 S 2.395 0.00 6 H 3.41% 2 S 2.395 0.00 5 H 3.05% 2 P:x 3.833 0.00 23 Br 2.98% 2 P:y 4.579 0.00 12 C -2.91% 2 P:x 4.579 0.00 15 C -2.18% 2 S 11.729 0.00 13 C 2.09% 1 P:z -5.259 0.67 13 C -2.09% 2 S 2.395 0.00 4 H -2.08% 2 P:y 4.579 0.00 15 C 1.88% 2 S 0.970 0.00 28 Ru 1.32% 2 P:z 4.579 0.00 10 C 1.23% 3 S 40.869 0.00 4 H 1.07% 1 D:xz 8.463 0.00 26 Br 1.06% 1 P:y -5.259 0.67 15 C -1.06% 2 S 6.733 0.00 23 Br 1.477 0.00 84 A 18.02% 1 S -6.532 1.00 5 H 16.61% 2 S 2.395 0.00 7 H 11.90% 2 S 2.395 0.00 5 H 11.15% 1 S -6.532 1.00 3 H 8.17% 1 P:x -5.259 0.67 15 C -6.36% 2 P:y 4.579 0.00 14 C 6.30% 1 S -6.532 1.00 6 H -5.83% 2 P:z 4.579 0.00 14 C 4.98% 1 P:z -5.259 0.67 14 C -4.62% 2 S 2.395 0.00 3 H 3.93% 2 P:x 4.579 0.00 16 C 3.58% 2 S 2.395 0.00 2 H 3.46% 2 P:x 3.833 0.00 23 Br 2.90% 2 S 2.395 0.00 8 H 2.34% 2 P:x 4.579 0.00 10 C 2.23% 1 P:x -5.259 0.67 16 C -2.21% 2 S 11.729 0.00 13 C 2.18% 2 P:y 4.579 0.00 12 C 2.08% 1 S -6.532 1.00 2 H 2.02% 1 S -6.532 1.00 1 H 1.89% 1 S -13.644 2.00 13 C -1.81% 2 P:x 4.579 0.00 15 C -1.45% 2 S 6.733 0.00 23 Br -1.44% 1 P:y -0.064 0.00 28 Ru 1.43% 1 P:z -5.259 0.67 13 C 1.40% 1 D:xz 8.463 0.00 26 Br -1.31% 2 S 6.733 0.00 26 Br 1.20% 1 P:x -0.064 0.00 27 Ru 1.17% 2 P:x 4.579 0.00 9 C 1.10% 1 S -6.532 1.00 4 H Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000066 0.000017 -0.000099 2 C 0.000190 -0.000103 0.000311 3 O 0.000002 -0.000087 -0.000011 4 Br 0.000095 -0.000002 -0.000093 5 Ru -0.000264 -0.000112 -0.000454 6 Ru -0.000498 0.000468 -0.000777 7 Br 0.000150 0.000114 -0.000025 8 O 0.000009 -0.000237 -0.000104 9 C 0.000019 0.000347 0.000269 10 Br 0.000732 -0.000160 0.000024 11 Br 0.000048 0.000042 0.000023 12 O 0.000079 0.000063 -0.000018 13 H 0.000049 -0.000005 -0.000091 14 C -0.000131 -0.000224 0.000011 15 C -0.000024 0.000014 0.000117 16 O -0.000001 -0.000010 0.000017 17 O -0.000076 -0.000287 0.000340 18 C 0.000012 0.000453 -0.000009 19 C -0.000197 -0.000246 0.000165 20 H 0.000086 -0.000058 0.000005 21 H 0.000064 0.000014 -0.000047 22 H -0.000057 0.000023 -0.000135 23 C -0.000084 -0.000085 0.000284 24 H -0.000028 0.000043 -0.000042 25 C 0.000197 0.000031 0.000054 26 O -0.000055 -0.000065 -0.000061 27 H -0.000240 0.000002 0.000231 28 H -0.000008 0.000049 0.000115 ---------------------------------------- ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) H 1.05717355 2) C 14.60882634 3) O 22.23253564 4) Br 179.87748446 5) Ru 248.97589720 6) Ru 249.00148860 7) Br 179.89623420 8) O 22.23246724 9) C 14.60716281 10) Br 179.85122502 11) Br 179.86651586 12) O 22.26072589 13) H 1.06003055 14) C 14.62318060 15) C 14.62068161 16) O 22.24836461 17) O 22.28271910 18) C 14.59321381 19) C 14.69452367 20) H 1.06870304 21) H 1.05285313 22) H 1.06340319 23) C 14.69693608 24) H 1.07834721 25) C 14.61176420 26) O 22.25821965 27) H 0.96077177 28) H 1.07879961 Mulliken charges used for AMS results%charges... ===================== CALCULATION RESULTS ===================== Energy (hartree) -5.90321943 Gradients (hartree/bohr) Index Atom d/dx d/dy d/dz 1 H -0.0000351597 0.0000089073 -0.0000521308 2 C 0.0001005162 -0.0000546184 0.0001643892 3 O 0.0000012044 -0.0000457775 -0.0000058363 4 Br 0.0000502584 -0.0000007991 -0.0000493455 5 Ru -0.0001396456 -0.0000591004 -0.0002404711 6 Ru -0.0002636933 0.0002476324 -0.0004114224 7 Br 0.0000795126 0.0000602296 -0.0000129733 8 O 0.0000047102 -0.0001251944 -0.0000550921 9 C 0.0000098155 0.0001834306 0.0001423058 10 Br 0.0003875995 -0.0000848921 0.0000128381 11 Br 0.0000251436 0.0000222593 0.0000119285 12 O 0.0000417806 0.0000332075 -0.0000094580 13 H 0.0000259154 -0.0000025098 -0.0000480882 14 C -0.0000694576 -0.0001187997 0.0000056293 15 C -0.0000128594 0.0000071567 0.0000620158 16 O -0.0000006679 -0.0000052406 0.0000087633 17 O -0.0000402537 -0.0001518316 0.0001801645 18 C 0.0000063509 0.0002397732 -0.0000046670 19 C -0.0001042611 -0.0001302553 0.0000872479 20 H 0.0000453461 -0.0000304669 0.0000027960 21 H 0.0000338007 0.0000073509 -0.0000248376 22 H -0.0000301502 0.0000120883 -0.0000714577 23 C -0.0000446309 -0.0000451249 0.0001500222 24 H -0.0000150030 0.0000229194 -0.0000220574 25 C 0.0001045019 0.0000165000 0.0000286007 26 O -0.0000290785 -0.0000341374 -0.0000320577 27 H -0.0001271972 0.0000012993 0.0001224012 28 H -0.0000043982 0.0000259935 0.0000607926 -------------- Atomic charges -------------- Index Atom Charge 1 H -0.1228 2 C 0.3670 3 O -0.3079 4 Br -0.3015 5 Ru 0.5372 6 Ru 0.8254 7 Br -0.3432 8 O -0.3423 9 C 0.3454 10 Br -0.2766 11 Br -0.1263 12 O -0.3584 13 H -0.1068 14 C 0.2180 15 C 0.1681 16 O -0.3361 17 O -0.5704 18 C 0.6153 19 C 0.3467 20 H -0.1663 21 H -0.0897 22 H -0.0415 23 C 0.3524 24 H -0.0851 25 C 0.2901 26 O -0.3711 27 H 0.0866 28 H -0.2059 Dipole moment vector (Debye): 0.95491375 -4.55595586 2.98350512 magnitude (Debye): 5.52900505 AMS application finished. Exiting. NORMAL TERMINATION Total cpu time: 1302.85 Total system time: 9.77 Total elapsed time: 1333.48