***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 023_Freq_O.inp | 1> #Calculationg Frequencies for [FeIV(O)(Me2TACN-Py2)]2+ Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 2 3 | 12> Fe 0.01524258411098 0.01464167412231 -0.03538638886906 newGTO "def2-TZVPP" end | 13> O 0.0120865502777 0.01400572171492 1.58788252845801 newGTO "def2-TZVP" end | 14> N 2.04155408960614 -6.163105341e-05 -0.2114454623896 newGTO "def2-TZVP" end | 15> N 0.25735527936191 2.02854738345549 -0.20764124551686 newGTO "def2-TZVP" end | 16> N -1.94970302815368 0.01523491652175 -0.29358969465629 newGTO "def2-TZVP" end | 17> N -0.22842605177782 -1.93215986302503 -0.29280332831796 newGTO "def2-TZVP" end | 18> N -0.00917532491082 -0.0027715574546 -2.07136959332519 newGTO "def2-TZVP" end | 19> C -2.88638180040307 0.35721171665581 0.58649008315191 | 20> C -4.2354775243683 0.27559632345754 0.26923789672078 | 21> C -4.60580132285005 -0.16701697182416 -0.99522878539958 | 22> C -3.61751363060303 -0.54723644956054 -1.90027134703349 | 23> C -2.2953852149105 -0.45389766811436 -1.503926792086 | 24> H -2.53861306574861 0.69462032560381 1.56301597996888 | 25> H -4.97911866206004 0.56076044054102 1.01596664500494 | 26> H -5.66059392780587 -0.22949700500944 -1.27684079245071 | 27> H -3.86692092348029 -0.92264925951057 -2.89438989666257 | 28> C -0.01519339836969 -2.90357274213538 0.59032947330456 | 29> C -0.26698585502714 -4.23185545087299 0.27435969339748 | 30> C -0.74432962505628 -4.54585032515399 -0.99253984047546 | 31> C -0.99093636088027 -3.51862620502266 -1.90024257565325 | 32> C -0.7344120206164 -2.21820124056097 -1.50433024425311 | 33> H -0.94110005187733 -5.58415241026973 -1.27304924904065 | 34> H -1.39101152874803 -3.72017497439254 -2.89574462621566 | 35> H 0.35755301852806 -2.60012797682086 1.56879886393343 | 36> H -0.08398667579497 -5.00432439861921 1.02405463379211 | 37> C -1.10556790023511 -0.97443954966406 -2.2679216173429 | 38> H -1.33226559811552 -1.17498926507236 -3.3239856003316 | 39> C 1.30813411143326 -0.48359298155165 -2.52819241417399 | 40> C 2.40161517903449 0.08711178072615 -1.65952145808258 | 41> H 1.47309782886499 -0.21268979287378 -3.58375604067166 | 42> H 1.31291223985067 -1.57974820728942 -2.46807571187096 | 43> C -0.33243408135201 1.36388509823193 -2.52484741180798 | 44> C 0.36239757804305 2.38402270632775 -1.65731500806646 | 45> H -1.42025069919189 1.49528472585327 -2.4638434986068 | 46> H -0.04362237715434 1.49839248235198 -3.58023651076164 | 47> H -0.08876457525951 3.3750873244676 -1.81999449356173 | 48> H 1.41723368853731 2.48502747442014 -1.92391357306723 | 49> C 1.51025926046345 2.34521779749276 0.52172197532667 | 50> C 2.51033078096467 1.18925044654872 0.53696449955474 | 51> H 2.61074002510753 1.12931648514475 -1.90992883048667 | 52> H 3.33934886833918 -0.46277387412929 -1.83415182828164 | 53> H 3.49455772594267 1.48941117909759 0.14379530029274 | 54> H 2.65290298752741 0.86725878570304 1.57480126805929 | 55> H 1.22414206167842 2.56623198813572 1.5561729016463 | 56> H 1.94358012143657 3.26360094224576 0.09550278732936 | 57> C 2.67695973783593 -1.19652178847244 0.36550385213572 | 58> H 3.77093055585281 -1.05421534841214 0.38390804512733 | 59> H 2.44949330219028 -2.075784556775 -0.25010041265696 | 60> H 2.31205476672389 -1.3485021178113 1.38939517766577 | 61> C -0.84339997611568 2.80287647514468 0.38976513847415 | 62> H -1.75400117679018 2.68266238803079 -0.21050407579846 | 63> H -0.56916057244321 3.87155220610349 0.40453568493571 | 64> H -1.02081056879886 2.45670610007068 1.41619140983692 | 65> * | 66> | 67> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.015243 0.014642 -0.035386 O 0.012087 0.014006 1.587883 N 2.041554 -0.000062 -0.211445 N 0.257355 2.028547 -0.207641 N -1.949703 0.015235 -0.293590 N -0.228426 -1.932160 -0.292803 N -0.009175 -0.002772 -2.071370 C -2.886382 0.357212 0.586490 C -4.235478 0.275596 0.269238 C -4.605801 -0.167017 -0.995229 C -3.617514 -0.547236 -1.900271 C -2.295385 -0.453898 -1.503927 H -2.538613 0.694620 1.563016 H -4.979119 0.560760 1.015967 H -5.660594 -0.229497 -1.276841 H -3.866921 -0.922649 -2.894390 C -0.015193 -2.903573 0.590329 C -0.266986 -4.231855 0.274360 C -0.744330 -4.545850 -0.992540 C -0.990936 -3.518626 -1.900243 C -0.734412 -2.218201 -1.504330 H -0.941100 -5.584152 -1.273049 H -1.391012 -3.720175 -2.895745 H 0.357553 -2.600128 1.568799 H -0.083987 -5.004324 1.024055 C -1.105568 -0.974440 -2.267922 H -1.332266 -1.174989 -3.323986 C 1.308134 -0.483593 -2.528192 C 2.401615 0.087112 -1.659521 H 1.473098 -0.212690 -3.583756 H 1.312912 -1.579748 -2.468076 C -0.332434 1.363885 -2.524847 C 0.362398 2.384023 -1.657315 H -1.420251 1.495285 -2.463843 H -0.043622 1.498392 -3.580237 H -0.088765 3.375087 -1.819994 H 1.417234 2.485027 -1.923914 C 1.510259 2.345218 0.521722 C 2.510331 1.189250 0.536964 H 2.610740 1.129316 -1.909929 H 3.339349 -0.462774 -1.834152 H 3.494558 1.489411 0.143795 H 2.652903 0.867259 1.574801 H 1.224142 2.566232 1.556173 H 1.943580 3.263601 0.095503 C 2.676960 -1.196522 0.365504 H 3.770931 -1.054215 0.383908 H 2.449493 -2.075785 -0.250100 H 2.312055 -1.348502 1.389395 C -0.843400 2.802876 0.389765 H -1.754001 2.682662 -0.210504 H -0.569161 3.871552 0.404536 H -1.020811 2.456706 1.416191 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.028804 0.027669 -0.066871 1 O 8.0000 0 15.999 0.022840 0.026467 3.000663 2 N 7.0000 0 14.007 3.857978 -0.000116 -0.399574 3 N 7.0000 0 14.007 0.486331 3.833399 -0.392385 4 N 7.0000 0 14.007 -3.684405 0.028790 -0.554804 5 N 7.0000 0 14.007 -0.431663 -3.651253 -0.553318 6 N 7.0000 0 14.007 -0.017339 -0.005237 -3.914321 7 C 6.0000 0 12.011 -5.454471 0.675032 1.108306 8 C 6.0000 0 12.011 -8.003893 0.520802 0.508786 9 C 6.0000 0 12.011 -8.703703 -0.315616 -1.880710 10 C 6.0000 0 12.011 -6.836110 -1.034127 -3.590992 11 C 6.0000 0 12.011 -4.337649 -0.857742 -2.842010 12 H 1.0000 0 1.008 -4.797283 1.312642 2.953672 13 H 1.0000 0 1.008 -9.409171 1.059684 1.919899 14 H 1.0000 0 1.008 -10.696972 -0.433686 -2.412879 15 H 1.0000 0 1.008 -7.307422 -1.743554 -5.469604 16 C 6.0000 0 12.011 -0.028711 -5.486957 1.115561 17 C 6.0000 0 12.011 -0.504530 -7.997048 0.518465 18 C 6.0000 0 12.011 -1.406579 -8.590412 -1.875628 19 C 6.0000 0 12.011 -1.872598 -6.649240 -3.590938 20 C 6.0000 0 12.011 -1.387838 -4.191793 -2.842772 21 H 1.0000 0 1.008 -1.778421 -10.552519 -2.405714 22 H 1.0000 0 1.008 -2.628631 -7.030112 -5.472164 23 H 1.0000 0 1.008 0.675677 -4.913530 2.964600 24 H 1.0000 0 1.008 -0.158712 -9.456803 1.935183 25 C 6.0000 0 12.011 -2.089221 -1.841424 -4.285751 26 H 1.0000 0 1.008 -2.517617 -2.220408 -6.281422 27 C 6.0000 0 12.011 2.472015 -0.913858 -4.777591 28 C 6.0000 0 12.011 4.538395 0.164617 -3.136041 29 H 1.0000 0 1.008 2.783751 -0.401925 -6.772317 30 H 1.0000 0 1.008 2.481045 -2.985291 -4.663987 31 C 6.0000 0 12.011 -0.628209 2.577369 -4.771270 32 C 6.0000 0 12.011 0.684832 4.505150 -3.131871 33 H 1.0000 0 1.008 -2.683885 2.825679 -4.655989 34 H 1.0000 0 1.008 -0.082434 2.831551 -6.765667 35 H 1.0000 0 1.008 -0.167741 6.377991 -3.439291 36 H 1.0000 0 1.008 2.678184 4.696021 -3.635670 37 C 6.0000 0 12.011 2.853976 4.431819 0.985912 38 C 6.0000 0 12.011 4.743838 2.247358 1.014716 39 H 1.0000 0 1.008 4.933584 2.134099 -3.609242 40 H 1.0000 0 1.008 6.310455 -0.874516 -3.466045 41 H 1.0000 0 1.008 6.603757 2.814579 0.271734 42 H 1.0000 0 1.008 5.013260 1.638882 2.975943 43 H 1.0000 0 1.008 2.313293 4.849476 2.940741 44 H 1.0000 0 1.008 3.672834 6.167312 0.180474 45 C 6.0000 0 12.011 5.058721 -2.261098 0.690702 46 H 1.0000 0 1.008 7.126026 -1.992178 0.725481 47 H 1.0000 0 1.008 4.628872 -3.922664 -0.472621 48 H 1.0000 0 1.008 4.369150 -2.548300 2.625576 49 C 6.0000 0 12.011 -1.593795 5.296669 0.736549 50 H 1.0000 0 1.008 -3.314582 5.069497 -0.397795 51 H 1.0000 0 1.008 -1.075558 7.316173 0.764462 52 H 1.0000 0 1.008 -1.929052 4.642502 2.676214 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.623272109951 0.00000000 0.00000000 N 1 2 0 2.033998845097 95.07685835 0.00000000 N 1 2 3 2.035707861881 94.88955750 276.42824184 N 1 2 3 1.981837672014 97.37465884 179.59658163 N 1 2 3 1.978806233533 97.43849768 96.73056020 N 1 2 3 2.036204082046 179.05120422 146.89136531 C 5 1 2 1.329983334301 127.74442279 18.98230645 C 8 5 1 1.388297264502 121.20218101 181.56742715 C 9 8 5 1.389936054311 119.04655282 359.71897754 C 10 9 8 1.392975754371 119.27229451 1.51194228 C 5 1 2 1.343315839862 111.86522697 202.13285150 H 8 5 1 1.090133243851 116.59431895 1.13731947 H 9 8 5 1.091752966038 119.35731821 179.78869615 H 10 9 8 1.093524812947 120.62852364 180.76321936 H 11 10 9 1.091517506196 121.56790449 178.53605415 C 6 1 2 1.330050634932 127.76526363 341.47181940 C 17 6 1 1.388370014577 121.23582217 178.21390732 C 18 17 6 1.389778502060 119.07180874 0.32588466 C 19 18 17 1.392813171456 119.22680584 358.33642043 C 6 1 2 1.343740651450 111.90582590 157.91541929 H 19 18 17 1.093377953464 120.67933935 179.32484880 H 20 19 18 1.091653048845 121.53548129 181.64438015 H 17 6 1 1.090147221849 116.58237835 358.65441633 H 18 17 6 1.091897192269 119.35269190 180.19626875 C 7 1 2 1.478123156052 98.48069852 351.12921099 H 26 7 1 1.098582345908 113.63412527 180.07469917 C 7 1 2 1.474849308438 107.56487648 232.51953503 C 3 1 2 1.494713109979 108.86958297 183.61618380 H 28 7 1 1.102186978371 110.49904991 198.26462373 H 28 7 1 1.097812883564 108.20679337 81.07136044 C 7 1 2 1.475767180149 107.57516219 109.63247793 C 4 1 2 1.496312336215 108.98688596 177.60246783 H 32 7 1 1.097420764162 108.11519963 278.79940621 H 32 7 1 1.102429402300 110.47358790 161.59588412 H 33 4 1 1.101009073942 109.16124772 146.80897570 H 33 4 1 1.092682926580 109.03283224 262.23301537 C 4 1 2 1.483920228619 105.66088616 57.68934133 C 3 1 2 1.481327875735 105.41007427 303.34317216 H 29 3 1 1.092074951325 108.90060149 96.34616116 H 29 3 1 1.101006117907 109.25059085 211.80649427 H 39 3 1 1.101535820495 108.73559206 204.05141724 H 39 3 1 1.095951924948 106.48250246 88.41073540 H 38 4 1 1.095809765821 106.65315556 269.30196445 H 38 4 1 1.101298036563 108.65956866 153.74587564 C 3 1 2 1.472456368666 113.69417462 62.09549898 H 46 3 1 1.103341283500 109.24428076 189.39717029 H 46 3 1 1.097183943511 109.99035498 70.33722690 H 46 3 1 1.097545946621 109.54693343 309.20177638 C 4 1 2 1.472461226087 113.39087056 298.81800063 H 50 4 1 1.097255258823 109.92713898 290.06974548 H 50 4 1 1.103400760155 109.20544242 170.96670657 H 50 4 1 1.097660848131 109.53421693 51.10809313 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.067539728640 0.00000000 0.00000000 N 1 2 0 3.843700773945 95.07685835 0.00000000 N 1 2 3 3.846930347626 94.88955750 276.42824184 N 1 2 3 3.745130441995 97.37465884 179.59658163 N 1 2 3 3.739401853474 97.43849768 96.73056020 N 1 2 3 3.847868067840 179.05120422 146.89136531 C 5 1 2 2.513304264509 127.74442279 18.98230645 C 8 5 1 2.623501622381 121.20218101 181.56742715 C 9 8 5 2.626598486312 119.04655282 359.71897754 C 10 9 8 2.632342686954 119.27229451 1.51194228 C 5 1 2 2.538499048697 111.86522697 202.13285150 H 8 5 1 2.060053280362 116.59431895 1.13731947 H 9 8 5 2.063114111709 119.35731821 179.78869615 H 10 9 8 2.066462417118 120.62852364 180.76321936 H 11 10 9 2.062669157090 121.56790449 178.53605415 C 6 1 2 2.513431444269 127.76526363 341.47181940 C 17 6 1 2.623639100098 121.23582217 178.21390732 C 18 17 6 2.626300755705 119.07180874 0.32588466 C 19 18 17 2.632035449771 119.22680584 358.33642043 C 6 1 2 2.539301826258 111.90582590 157.91541929 H 19 18 17 2.066184892914 120.67933935 179.32484880 H 20 19 18 2.062925295577 121.53548129 181.64438015 H 17 6 1 2.060079694949 116.58237835 358.65441633 H 18 17 6 2.063386659786 119.35269190 180.19626875 C 7 1 2 2.793247957145 98.48069852 351.12921099 H 26 7 1 2.076019769327 113.63412527 180.07469917 C 7 1 2 2.787061281751 107.56487648 232.51953503 C 3 1 2 2.824598426642 108.86958297 183.61618380 H 28 7 1 2.082831537495 110.49904991 198.26462373 H 28 7 1 2.074565696226 108.20679337 81.07136044 C 7 1 2 2.788795807910 107.57516219 109.63247793 C 4 1 2 2.827620526254 108.98688596 177.60246783 H 32 7 1 2.073824697944 108.11519963 278.79940621 H 32 7 1 2.083289652329 110.47358790 161.59588412 H 33 4 1 2.080605620712 109.16124772 146.80897570 H 33 4 1 2.064871482449 109.03283224 262.23301537 C 4 1 2 2.804202836676 105.66088616 57.68934133 C 3 1 2 2.799303999682 105.41007427 303.34317216 H 29 3 1 2.063722575720 108.90060149 96.34616116 H 29 3 1 2.080600034616 109.25059085 211.80649427 H 39 3 1 2.081601027440 108.73559206 204.05141724 H 39 3 1 2.071048994096 106.48250246 88.41073540 H 38 4 1 2.070780352279 106.65315556 269.30196445 H 38 4 1 2.081151680930 108.65956866 153.74587564 C 3 1 2 2.782539280927 113.69417462 62.09549898 H 46 3 1 2.085012858064 109.24428076 189.39717029 H 46 3 1 2.073377171772 109.99035498 70.33722690 H 46 3 1 2.074061258509 109.54693343 309.20177638 C 4 1 2 2.782548460123 113.39087056 298.81800063 H 50 4 1 2.073511938180 109.92713898 290.06974548 H 50 4 1 2.085125252653 109.20544242 170.96670657 H 50 4 1 2.074278390895 109.53421693 51.10809313 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12H basis set group => 5 Atom 13H basis set group => 5 Atom 14H basis set group => 5 Atom 15H basis set group => 5 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21H basis set group => 5 Atom 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26H basis set group => 5 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31C basis set group => 4 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38C basis set group => 4 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49C basis set group => 4 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52H basis set group => 5 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12H basis set group => 5 Atom 13H basis set group => 5 Atom 14H basis set group => 5 Atom 15H basis set group => 5 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21H basis set group => 5 Atom 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26H basis set group => 5 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31C basis set group => 4 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38C basis set group => 4 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49C basis set group => 4 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52H basis set group => 5 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 495 # of primitive gaussian functions ... 951 # of contracted shells ... 252 # of contracted basis functions ... 570 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 851 # of primitive gaussian functions ... 2289 # of contracted shells ... 533 # of contracted aux-basis functions ... 1611 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.83 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.005 sec) 27545 of 31878 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.009 sec) Shell pair data done in ( 0.019 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.257 sec ( 0.021 min) One electron matrix time ... 0.405 sec ( 0.007 min) = 32.2% Schwartz matrix evaluation time ... 0.439 sec ( 0.007 min) = 35.0% Two index repulsion integral time ... 0.100 sec ( 0.002 min) = 8.0% Cholesky decomposition of V ... 0.262 sec ( 0.004 min) = 20.9% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1611 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 023_Freq_O Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 3 Number of Electrons NEL .... 208 Basis Dimension Dim .... 570 Nuclear Repulsion ENuc .... 3390.3951747563 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.020e-04 Time for diagonalization ... 0.054 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.056 sec Total time needed ... 0.112 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 66040 ( 0.0 sec) # of grid points (after weights+screening) ... 56715 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 56715 Total number of batches ... 913 Average number of points per batch ... 62 Average number of grid points per atom ... 1070 Average number of shells per batch ... 183.22 (72.71%) Average number of basis functions per batch ... 426.71 (74.86%) Average number of large shells per batch ... 133.71 (72.98%) Average number of large basis fcns per batch ... 306.69 (71.87%) Maximum spatial batch extension ... 8.70, 7.68, 15.73 au Average spatial batch extension ... 0.11, 0.11, 0.13 au Time for grid setup = 0.301 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 210.005615513 EX = -176.123127354 EC = -7.481641992 EX+EC = -183.604769345 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.1 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24136 ( 0.0 sec) # of grid points (after weights+screening) ... 21033 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 21033 Total number of batches ... 351 Average number of points per batch ... 59 Average number of grid points per atom ... 397 Average number of shells per batch ... 188.65 (74.86%) Average number of basis functions per batch ... 444.48 (77.98%) Average number of large shells per batch ... 141.13 (74.81%) Average number of large basis fcns per batch ... 327.57 (73.70%) Maximum spatial batch extension ... 4.88, 5.43, 14.70 au Average spatial batch extension ... 0.14, 0.13, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30676 ( 0.0 sec) # of grid points (after weights+screening) ... 26674 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 26674 Total number of batches ... 437 Average number of points per batch ... 61 Average number of grid points per atom ... 503 Average number of shells per batch ... 185.93 (73.78%) Average number of basis functions per batch ... 434.07 (76.15%) Average number of large shells per batch ... 138.62 (74.55%) Average number of large basis fcns per batch ... 319.31 (73.56%) Maximum spatial batch extension ... 4.45, 4.73, 16.63 au Average spatial batch extension ... 0.14, 0.13, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 57308 ( 0.0 sec) # of grid points (after weights+screening) ... 49394 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 49394 Total number of batches ... 800 Average number of points per batch ... 61 Average number of grid points per atom ... 932 Average number of shells per batch ... 184.45 (73.19%) Average number of basis functions per batch ... 431.27 (75.66%) Average number of large shells per batch ... 135.94 (73.70%) Average number of large basis fcns per batch ... 312.49 (72.46%) Maximum spatial batch extension ... 8.27, 7.24, 14.75 au Average spatial batch extension ... 0.12, 0.12, 0.13 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.106 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1520 GEPOL Volume ... 2784.0692 GEPOL Surface-area ... 1186.7148 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.4s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2348.7075985167 0.000000000000 0.09624698 0.00047042 0.3742941 0.156180174 1 -2349.3705151128 -0.662916596073 0.06859512 0.00055808 0.2391191 0.104585886 2 -2349.7571667657 -0.386651652894 0.05890543 0.00048452 0.0922776 0.037671779 3 -2349.7975219008 -0.040355135176 0.08013950 0.00057276 0.0609037 0.032854213 4 -2349.8174348366 -0.019912935747 0.02878957 0.00023893 0.0513200 0.014464386 5 -2349.8421598149 -0.024724978347 0.01020751 0.00011217 0.0401169 0.009836105 6 -2349.8536503624 -0.011490547492 0.06859245 0.00057233 0.0374258 0.008570060 7 -2349.8801419485 -0.026491586122 0.01449681 0.00023381 0.0184996 0.012477550 8 -2349.8860217734 -0.005879824896 0.02250462 0.00024875 0.0101615 0.007393655 9 -2349.8847095994 0.001312174031 0.01830928 0.00012899 0.0409756 0.010338292 10 -2349.8923195829 -0.007609983529 0.00477591 0.00007211 0.0028232 0.001883154 11 -2349.8923876296 -0.000068046635 0.00439384 0.00004202 0.0034210 0.002123479 12 -2349.8927772179 -0.000389588354 0.00247177 0.00002226 0.0018328 0.001188298 13 -2349.8928481827 -0.000070964770 0.00129499 0.00001464 0.0009458 0.000423719 14 -2349.8928344615 0.000013721158 0.00128771 0.00001171 0.0010171 0.000724015 15 -2349.8928645369 -0.000030075405 0.00061191 0.00000395 0.0003553 0.000209770 16 -2349.8928681393 -0.000003602311 0.00028279 0.00000232 0.0004786 0.000107098 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 17 -2349.89286876 -0.0000006248 0.000141 0.000141 0.000169 0.000002 *** Restarting incremental Fock matrix formation *** 18 -2349.89288330 -0.0000145340 0.000118 0.000610 0.000230 0.000002 19 -2349.89288270 0.0000005950 0.000266 0.000317 0.000157 0.000001 20 -2349.89288314 -0.0000004341 0.000260 0.000494 0.000359 0.000004 21 -2349.89288004 0.0000030957 0.000351 0.000420 0.000341 0.000003 22 -2349.89288355 -0.0000035128 0.000022 0.000091 0.000041 0.000001 23 -2349.89288353 0.0000000233 0.000044 0.000067 0.000023 0.000000 24 -2349.89288344 0.0000000934 0.000006 0.000036 0.000012 0.000000 25 -2349.89288343 0.0000000045 0.000006 0.000032 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 26 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 256578 ( 0.0 sec) # of grid points (after weights+screening) ... 214750 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.7 sec Reduced shell lists constructed in 1.0 sec Total number of grid points ... 214750 Total number of batches ... 3381 Average number of points per batch ... 63 Average number of grid points per atom ... 4052 Average number of shells per batch ... 177.00 (70.24%) Average number of basis functions per batch ... 408.72 (71.71%) Average number of large shells per batch ... 127.08 (71.80%) Average number of large basis fcns per batch ... 288.96 (70.70%) Maximum spatial batch extension ... 9.91, 7.61, 20.69 au Average spatial batch extension ... 0.08, 0.07, 0.07 au Final grid set up in 1.4 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.001150029 Integrated number of electrons ... 208.000112991 Previous integrated no of electrons ... 208.009641534 Old exchange energy = -23.548741441 Eh New exchange energy = -23.548338274 Eh Exchange energy change after final integration = 0.000403168 Eh Total energy after final integration = -2349.891330184 Eh Final COS-X integration done in = 12.956 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2349.89133018 Eh -63943.79393 eV Components: Nuclear Repulsion : 3390.39517476 Eh 92257.34298 eV Electronic Energy : -5740.28650494 Eh -156201.13691 eV One Electron Energy: -9920.12389683 Eh -269940.29473 eV Two Electron Energy: 4179.83739189 Eh 113739.15782 eV CPCM Dielectric : -0.23702647 Eh -6.44982 eV Virial components: Potential Energy : -4690.18645222 Eh -127626.46177 eV Kinetic Energy : 2340.29512203 Eh 63682.66783 eV Virial Ratio : 2.00410043 DFT components: N(Alpha) : 105.000060795755 electrons N(Beta) : 103.000052195736 electrons N(Total) : 208.000112991490 electrons E(X) : -176.889744754099 Eh E(C) : -8.684126681117 Eh E(XC) : -185.573871435216 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02827090 Charge-correction : 0.00532719 Eh 0.14496 eV Free-energy (cav+disp) : 0.00568716 Eh 0.15476 eV Corrected G(solv) : -2349.88031584 Eh -63943.49422 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.2150e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.6629e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7557e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9665e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6205e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (023_Freq_O.gbw) **** **** DENSITY FILE WAS UPDATED (023_Freq_O.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (023_Freq_O.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.027038 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.027038 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.449362 -6951.1305 1 1.0000 -29.931595 -814.4801 2 1.0000 -25.847559 -703.3479 3 1.0000 -25.832259 -702.9315 4 1.0000 -25.831006 -702.8974 5 1.0000 -18.962338 -515.9915 6 1.0000 -14.253733 -387.8638 7 1.0000 -14.253708 -387.8631 8 1.0000 -14.251223 -387.7955 9 1.0000 -14.241465 -387.5300 10 1.0000 -14.241182 -387.5223 11 1.0000 -10.140701 -275.9425 12 1.0000 -10.140318 -275.9321 13 1.0000 -10.140242 -275.9300 14 1.0000 -10.121235 -275.4128 15 1.0000 -10.121183 -275.4114 16 1.0000 -10.108273 -275.0601 17 1.0000 -10.107986 -275.0523 18 1.0000 -10.103900 -274.9411 19 1.0000 -10.103772 -274.9376 20 1.0000 -10.098862 -274.8040 21 1.0000 -10.098572 -274.7961 22 1.0000 -10.095035 -274.6999 23 1.0000 -10.094935 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8.507356 231.4969 555 0.0000 8.543210 232.4726 556 0.0000 8.739299 237.8084 557 0.0000 9.084560 247.2035 558 0.0000 9.210116 250.6200 559 0.0000 9.243230 251.5211 560 0.0000 9.267294 252.1759 561 0.0000 9.488418 258.1930 562 0.0000 9.525402 259.1994 563 0.0000 9.745842 265.1978 564 0.0000 31.931349 868.8962 565 0.0000 32.134149 874.4146 566 0.0000 32.185279 875.8060 567 0.0000 32.235018 877.1594 568 0.0000 32.259503 877.8257 569 0.0000 43.777861 1191.2562 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.448727 -6951.1133 1 1.0000 -29.899465 -813.6058 2 1.0000 -25.815863 -702.4853 3 1.0000 -25.810098 -702.3285 4 1.0000 -25.808557 -702.2865 5 1.0000 -18.942244 -515.4447 6 1.0000 -14.254112 -387.8741 7 1.0000 -14.254096 -387.8737 8 1.0000 -14.251879 -387.8133 9 1.0000 -14.241597 -387.5335 10 1.0000 -14.241308 -387.5257 11 1.0000 -10.140650 -275.9411 12 1.0000 -10.140400 -275.9343 13 1.0000 -10.140314 -275.9320 14 1.0000 -10.121271 -275.4138 15 1.0000 -10.121219 -275.4124 16 1.0000 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-18.1487 50 1.0000 -0.658718 -17.9246 51 1.0000 -0.653023 -17.7697 52 1.0000 -0.644578 -17.5399 53 1.0000 -0.635209 -17.2849 54 1.0000 -0.618176 -16.8214 55 1.0000 -0.591205 -16.0875 56 1.0000 -0.590809 -16.0767 57 1.0000 -0.559587 -15.2271 58 1.0000 -0.549112 -14.9421 59 1.0000 -0.547828 -14.9072 60 1.0000 -0.529730 -14.4147 61 1.0000 -0.513855 -13.9827 62 1.0000 -0.510301 -13.8860 63 1.0000 -0.505684 -13.7604 64 1.0000 -0.502511 -13.6740 65 1.0000 -0.495734 -13.4896 66 1.0000 -0.480890 -13.0857 67 1.0000 -0.478630 -13.0242 68 1.0000 -0.472243 -12.8504 69 1.0000 -0.464580 -12.6419 70 1.0000 -0.460745 -12.5375 71 1.0000 -0.458789 -12.4843 72 1.0000 -0.453145 -12.3307 73 1.0000 -0.449814 -12.2401 74 1.0000 -0.439503 -11.9595 75 1.0000 -0.436122 -11.8675 76 1.0000 -0.435710 -11.8563 77 1.0000 -0.424611 -11.5543 78 1.0000 -0.418589 -11.3904 79 1.0000 -0.414382 -11.2759 80 1.0000 -0.411847 -11.2069 81 1.0000 -0.404611 -11.0100 82 1.0000 -0.399877 -10.8812 83 1.0000 -0.385907 -10.5011 84 1.0000 -0.383216 -10.4278 85 1.0000 -0.382888 -10.4189 86 1.0000 -0.377781 -10.2800 87 1.0000 -0.369648 -10.0586 88 1.0000 -0.365195 -9.9375 89 1.0000 -0.361001 -9.8233 90 1.0000 -0.355577 -9.6757 91 1.0000 -0.345665 -9.4060 92 1.0000 -0.340556 -9.2670 93 1.0000 -0.337124 -9.1736 94 1.0000 -0.321117 -8.7380 95 1.0000 -0.315261 -8.5787 96 1.0000 -0.310686 -8.4542 97 1.0000 -0.306871 -8.3504 98 1.0000 -0.301079 -8.1928 99 1.0000 -0.300169 -8.1680 100 1.0000 -0.297438 -8.0937 101 1.0000 -0.283397 -7.7116 102 1.0000 -0.251900 -6.8545 103 0.0000 -0.125121 -3.4047 104 0.0000 -0.123834 -3.3697 105 0.0000 -0.103858 -2.8261 106 0.0000 -0.087410 -2.3786 107 0.0000 -0.078521 -2.1367 108 0.0000 -0.077949 -2.1211 109 0.0000 -0.060382 -1.6431 110 0.0000 -0.050088 -1.3630 111 0.0000 0.011626 0.3163 112 0.0000 0.031741 0.8637 113 0.0000 0.037367 1.0168 114 0.0000 0.043011 1.1704 115 0.0000 0.047971 1.3054 116 0.0000 0.052854 1.4382 117 0.0000 0.053738 1.4623 118 0.0000 0.057789 1.5725 119 0.0000 0.066111 1.7990 120 0.0000 0.070075 1.9068 121 0.0000 0.074499 2.0272 122 0.0000 0.076416 2.0794 123 0.0000 0.084119 2.2890 124 0.0000 0.087710 2.3867 125 0.0000 0.091293 2.4842 126 0.0000 0.092517 2.5175 127 0.0000 0.094615 2.5746 128 0.0000 0.100191 2.7263 129 0.0000 0.104074 2.8320 130 0.0000 0.105305 2.8655 131 0.0000 0.107561 2.9269 132 0.0000 0.111738 3.0405 133 0.0000 0.117394 3.1945 134 0.0000 0.120027 3.2661 135 0.0000 0.122876 3.3436 136 0.0000 0.123822 3.3694 137 0.0000 0.132422 3.6034 138 0.0000 0.139941 3.8080 139 0.0000 0.142382 3.8744 140 0.0000 0.152215 4.1420 141 0.0000 0.156863 4.2684 142 0.0000 0.160291 4.3617 143 0.0000 0.166488 4.5304 144 0.0000 0.167393 4.5550 145 0.0000 0.171117 4.6563 146 0.0000 0.176292 4.7971 147 0.0000 0.185362 5.0440 148 0.0000 0.185808 5.0561 149 0.0000 0.188334 5.1248 150 0.0000 0.201311 5.4780 151 0.0000 0.204303 5.5594 152 0.0000 0.213287 5.8038 153 0.0000 0.218988 5.9590 154 0.0000 0.232051 6.3144 155 0.0000 0.233848 6.3633 156 0.0000 0.242174 6.5899 157 0.0000 0.248200 6.7539 158 0.0000 0.249431 6.7874 159 0.0000 0.254145 6.9156 160 0.0000 0.261037 7.1032 161 0.0000 0.264461 7.1963 162 0.0000 0.268180 7.2976 163 0.0000 0.286709 7.8017 164 0.0000 0.294201 8.0056 165 0.0000 0.299730 8.1561 166 0.0000 0.310904 8.4601 167 0.0000 0.318075 8.6553 168 0.0000 0.319937 8.7059 169 0.0000 0.331026 9.0077 170 0.0000 0.341648 9.2967 171 0.0000 0.343286 9.3413 172 0.0000 0.349144 9.5007 173 0.0000 0.365362 9.9420 174 0.0000 0.371078 10.0975 175 0.0000 0.374308 10.1854 176 0.0000 0.383969 10.4483 177 0.0000 0.388147 10.5620 178 0.0000 0.394196 10.7266 179 0.0000 0.404211 10.9991 180 0.0000 0.406376 11.0581 181 0.0000 0.406854 11.0711 182 0.0000 0.412193 11.2163 183 0.0000 0.428294 11.6545 184 0.0000 0.429179 11.6785 185 0.0000 0.432207 11.7610 186 0.0000 0.435665 11.8551 187 0.0000 0.440370 11.9831 188 0.0000 0.446492 12.1497 189 0.0000 0.446611 12.1529 190 0.0000 0.450217 12.2510 191 0.0000 0.458888 12.4870 192 0.0000 0.462842 12.5946 193 0.0000 0.466780 12.7017 194 0.0000 0.480157 13.0657 195 0.0000 0.481797 13.1104 196 0.0000 0.490743 13.3538 197 0.0000 0.491751 13.3812 198 0.0000 0.493128 13.4187 199 0.0000 0.511135 13.9087 200 0.0000 0.512624 13.9492 201 0.0000 0.514938 14.0122 202 0.0000 0.515778 14.0350 203 0.0000 0.523320 14.2403 204 0.0000 0.533430 14.5154 205 0.0000 0.537098 14.6152 206 0.0000 0.542933 14.7740 207 0.0000 0.547594 14.9008 208 0.0000 0.560762 15.2591 209 0.0000 0.561892 15.2899 210 0.0000 0.563058 15.3216 211 0.0000 0.571842 15.5606 212 0.0000 0.574007 15.6195 213 0.0000 0.581369 15.8199 214 0.0000 0.585419 15.9301 215 0.0000 0.586964 15.9721 216 0.0000 0.590587 16.0707 217 0.0000 0.595749 16.2112 218 0.0000 0.599715 16.3191 219 0.0000 0.604261 16.4428 220 0.0000 0.610536 16.6135 221 0.0000 0.616119 16.7654 222 0.0000 0.619353 16.8535 223 0.0000 0.621720 16.9179 224 0.0000 0.625004 17.0072 225 0.0000 0.630642 17.1606 226 0.0000 0.633286 17.2326 227 0.0000 0.636644 17.3240 228 0.0000 0.638991 17.3878 229 0.0000 0.640766 17.4361 230 0.0000 0.644649 17.5418 231 0.0000 0.650425 17.6990 232 0.0000 0.653824 17.7914 233 0.0000 0.655962 17.8496 234 0.0000 0.660030 17.9603 235 0.0000 0.665170 18.1002 236 0.0000 0.667446 18.1621 237 0.0000 0.669004 18.2045 238 0.0000 0.669817 18.2266 239 0.0000 0.675389 18.3783 240 0.0000 0.688434 18.7332 241 0.0000 0.689357 18.7584 242 0.0000 0.693042 18.8586 243 0.0000 0.697388 18.9769 244 0.0000 0.697687 18.9850 245 0.0000 0.699425 19.0323 246 0.0000 0.703189 19.1347 247 0.0000 0.706027 19.2120 248 0.0000 0.709478 19.3059 249 0.0000 0.718425 19.5493 250 0.0000 0.722231 19.6529 251 0.0000 0.726323 19.7643 252 0.0000 0.727596 19.7989 253 0.0000 0.728352 19.8195 254 0.0000 0.738370 20.0921 255 0.0000 0.746096 20.3023 256 0.0000 0.750341 20.4178 257 0.0000 0.756387 20.5823 258 0.0000 0.774461 21.0742 259 0.0000 0.775210 21.0945 260 0.0000 0.785224 21.3670 261 0.0000 0.795186 21.6381 262 0.0000 0.804243 21.8846 263 0.0000 0.807655 21.9774 264 0.0000 0.811596 22.0847 265 0.0000 0.822086 22.3701 266 0.0000 0.823254 22.4019 267 0.0000 0.831344 22.6220 268 0.0000 0.842255 22.9189 269 0.0000 0.855968 23.2921 270 0.0000 0.870884 23.6980 271 0.0000 0.871580 23.7169 272 0.0000 0.876017 23.8376 273 0.0000 0.889811 24.2130 274 0.0000 0.914345 24.8806 275 0.0000 0.921089 25.0641 276 0.0000 0.921896 25.0861 277 0.0000 0.941052 25.6073 278 0.0000 0.943390 25.6709 279 0.0000 0.952944 25.9309 280 0.0000 0.963454 26.2169 281 0.0000 0.982938 26.7471 282 0.0000 0.990269 26.9466 283 0.0000 1.007584 27.4177 284 0.0000 1.011173 27.5154 285 0.0000 1.017794 27.6956 286 0.0000 1.023467 27.8500 287 0.0000 1.039602 28.2890 288 0.0000 1.048457 28.5300 289 0.0000 1.077200 29.3121 290 0.0000 1.078153 29.3380 291 0.0000 1.088277 29.6135 292 0.0000 1.097303 29.8591 293 0.0000 1.118458 30.4348 294 0.0000 1.122357 30.5409 295 0.0000 1.134359 30.8675 296 0.0000 1.144242 31.1364 297 0.0000 1.162089 31.6220 298 0.0000 1.179378 32.0925 299 0.0000 1.191811 32.4308 300 0.0000 1.198415 32.6105 301 0.0000 1.207894 32.8685 302 0.0000 1.234101 33.5816 303 0.0000 1.237045 33.6617 304 0.0000 1.249798 34.0087 305 0.0000 1.257380 34.2150 306 0.0000 1.264816 34.4174 307 0.0000 1.280041 34.8317 308 0.0000 1.292545 35.1719 309 0.0000 1.322452 35.9858 310 0.0000 1.330453 36.2035 311 0.0000 1.334409 36.3111 312 0.0000 1.339997 36.4632 313 0.0000 1.344892 36.5964 314 0.0000 1.355571 36.8870 315 0.0000 1.361871 37.0584 316 0.0000 1.371776 37.3279 317 0.0000 1.379817 37.5467 318 0.0000 1.381557 37.5941 319 0.0000 1.409090 38.3433 320 0.0000 1.411850 38.4184 321 0.0000 1.431400 38.9504 322 0.0000 1.441642 39.2291 323 0.0000 1.447086 39.3772 324 0.0000 1.458567 39.6896 325 0.0000 1.471431 40.0397 326 0.0000 1.481745 40.3203 327 0.0000 1.496420 40.7197 328 0.0000 1.543011 41.9875 329 0.0000 1.548244 42.1299 330 0.0000 1.557789 42.3896 331 0.0000 1.569646 42.7122 332 0.0000 1.576849 42.9083 333 0.0000 1.597957 43.4826 334 0.0000 1.607254 43.7356 335 0.0000 1.622741 44.1570 336 0.0000 1.640148 44.6307 337 0.0000 1.653418 44.9918 338 0.0000 1.667228 45.3676 339 0.0000 1.670556 45.4581 340 0.0000 1.689293 45.9680 341 0.0000 1.693540 46.0836 342 0.0000 1.695699 46.1423 343 0.0000 1.708273 46.4845 344 0.0000 1.734886 47.2086 345 0.0000 1.744897 47.4811 346 0.0000 1.746936 47.5365 347 0.0000 1.751852 47.6703 348 0.0000 1.762155 47.9507 349 0.0000 1.773524 48.2600 350 0.0000 1.786188 48.6046 351 0.0000 1.790496 48.7219 352 0.0000 1.795084 48.8467 353 0.0000 1.796356 48.8813 354 0.0000 1.804524 49.1036 355 0.0000 1.807700 49.1900 356 0.0000 1.838564 50.0299 357 0.0000 1.845576 50.2207 358 0.0000 1.847584 50.2753 359 0.0000 1.870447 50.8974 360 0.0000 1.872053 50.9411 361 0.0000 1.880212 51.1632 362 0.0000 1.880634 51.1747 363 0.0000 1.894185 51.5434 364 0.0000 1.896273 51.6002 365 0.0000 1.905693 51.8565 366 0.0000 1.922526 52.3146 367 0.0000 1.926212 52.4149 368 0.0000 1.931454 52.5575 369 0.0000 1.950359 53.0720 370 0.0000 1.953559 53.1590 371 0.0000 1.963987 53.4428 372 0.0000 1.976144 53.7736 373 0.0000 1.976563 53.7850 374 0.0000 1.995657 54.3046 375 0.0000 2.007258 54.6203 376 0.0000 2.017405 54.8964 377 0.0000 2.029205 55.2175 378 0.0000 2.040433 55.5230 379 0.0000 2.050244 55.7900 380 0.0000 2.058226 56.0072 381 0.0000 2.067514 56.2599 382 0.0000 2.071436 56.3666 383 0.0000 2.075110 56.4666 384 0.0000 2.076961 56.5170 385 0.0000 2.084881 56.7325 386 0.0000 2.098931 57.1148 387 0.0000 2.107080 57.3366 388 0.0000 2.111546 57.4581 389 0.0000 2.136932 58.1489 390 0.0000 2.138834 58.2006 391 0.0000 2.147501 58.4365 392 0.0000 2.163351 58.8678 393 0.0000 2.168274 59.0017 394 0.0000 2.171846 59.0989 395 0.0000 2.180029 59.3216 396 0.0000 2.185261 59.4640 397 0.0000 2.185949 59.4827 398 0.0000 2.196457 59.7686 399 0.0000 2.207444 60.0676 400 0.0000 2.229825 60.6766 401 0.0000 2.238374 60.9093 402 0.0000 2.246906 61.1414 403 0.0000 2.263937 61.6049 404 0.0000 2.266066 61.6628 405 0.0000 2.292606 62.3850 406 0.0000 2.296060 62.4790 407 0.0000 2.315043 62.9955 408 0.0000 2.317420 63.0602 409 0.0000 2.347205 63.8707 410 0.0000 2.354035 64.0565 411 0.0000 2.372291 64.5533 412 0.0000 2.375216 64.6329 413 0.0000 2.388608 64.9973 414 0.0000 2.390216 65.0411 415 0.0000 2.392792 65.1112 416 0.0000 2.412430 65.6456 417 0.0000 2.420182 65.8565 418 0.0000 2.427780 66.0633 419 0.0000 2.434814 66.2546 420 0.0000 2.454263 66.7839 421 0.0000 2.466545 67.1181 422 0.0000 2.467730 67.1504 423 0.0000 2.469996 67.2120 424 0.0000 2.503354 68.1197 425 0.0000 2.505018 68.1650 426 0.0000 2.540271 69.1243 427 0.0000 2.551959 69.4423 428 0.0000 2.553412 69.4819 429 0.0000 2.563592 69.7589 430 0.0000 2.573630 70.0320 431 0.0000 2.592753 70.5524 432 0.0000 2.609437 71.0064 433 0.0000 2.627470 71.4971 434 0.0000 2.632950 71.6462 435 0.0000 2.638128 71.7871 436 0.0000 2.658619 72.3447 437 0.0000 2.664512 72.5051 438 0.0000 2.677119 72.8481 439 0.0000 2.708021 73.6890 440 0.0000 2.713304 73.8327 441 0.0000 2.727432 74.2172 442 0.0000 2.747330 74.7587 443 0.0000 2.763599 75.2014 444 0.0000 2.813903 76.5702 445 0.0000 2.815530 76.6145 446 0.0000 2.817905 76.6791 447 0.0000 2.828033 76.9547 448 0.0000 2.877870 78.3108 449 0.0000 2.883369 78.4605 450 0.0000 2.894576 78.7654 451 0.0000 2.905342 79.0584 452 0.0000 2.923030 79.5397 453 0.0000 2.970393 80.8285 454 0.0000 2.974882 80.9506 455 0.0000 2.994841 81.4938 456 0.0000 3.003511 81.7297 457 0.0000 3.030494 82.4639 458 0.0000 3.084030 83.9207 459 0.0000 3.088234 84.0351 460 0.0000 3.156479 85.8922 461 0.0000 3.159270 85.9681 462 0.0000 3.202006 87.1310 463 0.0000 3.235932 88.0542 464 0.0000 3.301625 89.8418 465 0.0000 3.303037 89.8802 466 0.0000 3.310955 90.0957 467 0.0000 3.342767 90.9613 468 0.0000 3.391123 92.2772 469 0.0000 3.644969 99.1847 470 0.0000 3.701497 100.7229 471 0.0000 3.702848 100.7596 472 0.0000 3.788747 103.0971 473 0.0000 3.888910 105.8226 474 0.0000 3.930865 106.9643 475 0.0000 3.994376 108.6925 476 0.0000 4.019116 109.3657 477 0.0000 4.046691 110.1161 478 0.0000 4.056635 110.3866 479 0.0000 4.074423 110.8707 480 0.0000 4.082458 111.0893 481 0.0000 4.096158 111.4621 482 0.0000 4.101146 111.5979 483 0.0000 4.115372 111.9850 484 0.0000 4.120325 112.1197 485 0.0000 4.134062 112.4935 486 0.0000 4.154463 113.0487 487 0.0000 4.167541 113.4045 488 0.0000 4.178676 113.7075 489 0.0000 4.196067 114.1808 490 0.0000 4.200452 114.3001 491 0.0000 4.213145 114.6455 492 0.0000 4.218906 114.8023 493 0.0000 4.220866 114.8556 494 0.0000 4.237711 115.3140 495 0.0000 4.237889 115.3188 496 0.0000 4.264066 116.0311 497 0.0000 4.282946 116.5449 498 0.0000 4.291537 116.7786 499 0.0000 4.326814 117.7386 500 0.0000 4.335556 117.9765 501 0.0000 4.368646 118.8769 502 0.0000 4.431838 120.5964 503 0.0000 4.509710 122.7154 504 0.0000 4.577857 124.5698 505 0.0000 4.584146 124.7410 506 0.0000 4.605435 125.3203 507 0.0000 4.616450 125.6200 508 0.0000 4.626916 125.9048 509 0.0000 4.636468 126.1647 510 0.0000 4.636985 126.1788 511 0.0000 4.689370 127.6042 512 0.0000 4.690859 127.6448 513 0.0000 4.721440 128.4769 514 0.0000 4.766869 129.7131 515 0.0000 4.778233 130.0223 516 0.0000 4.786233 130.2400 517 0.0000 4.819336 131.1408 518 0.0000 4.852666 132.0478 519 0.0000 4.893598 133.1616 520 0.0000 4.944464 134.5457 521 0.0000 4.993825 135.8889 522 0.0000 4.999987 136.0566 523 0.0000 5.012553 136.3985 524 0.0000 5.041780 137.1938 525 0.0000 5.068695 137.9262 526 0.0000 5.078659 138.1973 527 0.0000 5.090556 138.5211 528 0.0000 5.102285 138.8402 529 0.0000 5.111904 139.1020 530 0.0000 5.113368 139.1418 531 0.0000 5.134075 139.7053 532 0.0000 5.152702 140.2122 533 0.0000 5.166784 140.5954 534 0.0000 5.203488 141.5941 535 0.0000 5.219652 142.0339 536 0.0000 5.245491 142.7371 537 0.0000 5.251418 142.8984 538 0.0000 5.266481 143.3082 539 0.0000 5.305211 144.3621 540 0.0000 5.370537 146.1397 541 0.0000 5.374886 146.2581 542 0.0000 5.843953 159.0220 543 0.0000 6.346074 172.6855 544 0.0000 6.498929 176.8449 545 0.0000 6.541605 178.0061 546 0.0000 6.609913 179.8649 547 0.0000 7.006228 190.6492 548 0.0000 8.443183 229.7507 549 0.0000 8.449320 229.9177 550 0.0000 8.450911 229.9610 551 0.0000 8.459270 230.1884 552 0.0000 8.532897 232.1919 553 0.0000 8.552809 232.7338 554 0.0000 8.554218 232.7721 555 0.0000 8.575721 233.3572 556 0.0000 8.783947 239.0233 557 0.0000 9.171817 249.5778 558 0.0000 9.292621 252.8651 559 0.0000 9.298838 253.0342 560 0.0000 9.327059 253.8022 561 0.0000 9.550069 259.8706 562 0.0000 9.580360 260.6949 563 0.0000 9.799576 266.6600 564 0.0000 31.931170 868.8913 565 0.0000 32.133984 874.4102 566 0.0000 32.184845 875.7941 567 0.0000 32.234261 877.1388 568 0.0000 32.259049 877.8134 569 0.0000 43.804141 1191.9713 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: -0.073342 1.300022 1 O : -0.394058 0.808945 2 N : -0.825182 -0.024038 3 N : -0.811767 -0.023888 4 N : -0.148347 -0.011083 5 N : -0.148224 -0.011356 6 N : -0.880655 -0.028768 7 C : 0.032616 -0.001533 8 C : -0.032773 0.001090 9 C : -0.025400 -0.004568 10 C : -0.133647 0.000840 11 C : 0.172896 -0.005332 12 H : 0.147491 0.000379 13 H : 0.136810 0.000249 14 H : 0.138335 0.000191 15 H : 0.118119 -0.000392 16 C : 0.032627 -0.001527 17 C : -0.035004 0.001117 18 C : -0.022377 -0.004635 19 C : -0.134736 0.000863 20 C : 0.171664 -0.005413 21 H : 0.137174 0.000194 22 H : 0.118362 -0.000394 23 H : 0.150787 0.000371 24 H : 0.137638 0.000251 25 C : 0.402645 0.002188 26 H : 0.111135 -0.000616 27 C : 0.190713 0.002745 28 C : 0.117135 -0.000374 29 H : 0.142469 -0.000886 30 H : 0.156385 -0.000152 31 C : 0.189661 0.002689 32 C : 0.119607 -0.000390 33 H : 0.155883 -0.000145 34 H : 0.142333 -0.000900 35 H : 0.143808 -0.001082 36 H : 0.152481 0.000012 37 C : 0.134658 0.003736 38 C : 0.141014 0.003769 39 H : 0.150079 0.000027 40 H : 0.144815 -0.001133 41 H : 0.139341 -0.002380 42 H : 0.142078 -0.000084 43 H : 0.140445 -0.000083 44 H : 0.141850 -0.002272 45 C : 0.018128 0.003801 46 H : 0.152307 -0.002168 47 H : 0.173520 0.000152 48 H : 0.165277 0.000039 49 C : 0.007934 0.003890 50 H : 0.176877 0.000163 51 H : 0.153594 -0.002198 52 H : 0.164823 0.000065 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.663027 s : 6.663027 pz : 4.078943 p : 12.588244 px : 4.250070 py : 4.259231 dz2 : 1.000512 d : 6.804416 dxz : 1.481149 dyz : 1.475587 dx2y2 : 0.917035 dxy : 1.930133 f0 : 0.005396 f : 0.017495 f+1 : 0.003638 f-1 : 0.003612 f+2 : 0.000625 f-2 : 0.000113 f+3 : 0.002212 f-3 : 0.001899 g0 : 0.000071 g : 0.000161 g+1 : 0.000031 g-1 : 0.000031 g+2 : 0.000004 g-2 : 0.000005 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000009 g-4 : 0.000006 1 O s : 3.882758 s : 3.882758 pz : 1.451356 p : 4.490723 px : 1.517808 py : 1.521559 dz2 : 0.006624 d : 0.019082 dxz : 0.005866 dyz : 0.005894 dx2y2 : 0.000258 dxy : 0.000440 f0 : 0.000532 f : 0.001495 f+1 : 0.000444 f-1 : 0.000444 f+2 : 0.000024 f-2 : 0.000046 f+3 : 0.000002 f-3 : 0.000002 2 N s : 3.526989 s : 3.526989 pz : 1.356110 p : 4.198872 px : 1.504070 py : 1.338692 dz2 : 0.022021 d : 0.096029 dxz : 0.016374 dyz : 0.023009 dx2y2 : 0.014622 dxy : 0.020003 f0 : 0.000396 f : 0.003292 f+1 : 0.000420 f-1 : 0.000845 f+2 : 0.000369 f-2 : 0.000315 f+3 : 0.000342 f-3 : 0.000605 3 N s : 3.520756 s : 3.520756 pz : 1.354244 p : 4.192344 px : 1.338507 py : 1.499593 dz2 : 0.021888 d : 0.095392 dxz : 0.022886 dyz : 0.016237 dx2y2 : 0.015285 dxy : 0.019097 f0 : 0.000385 f : 0.003275 f+1 : 0.000863 f-1 : 0.000408 f+2 : 0.000373 f-2 : 0.000307 f+3 : 0.000478 f-3 : 0.000461 4 N s : 3.428332 s : 3.428332 pz : 1.107631 p : 3.647143 px : 1.263065 py : 1.276448 dz2 : 0.017341 d : 0.068035 dxz : 0.014805 dyz : 0.012779 dx2y2 : 0.008934 dxy : 0.014175 f0 : 0.000943 f : 0.004836 f+1 : 0.000870 f-1 : 0.000752 f+2 : 0.000793 f-2 : 0.000689 f+3 : 0.000413 f-3 : 0.000376 5 N s : 3.426081 s : 3.426081 pz : 1.105887 p : 3.649260 px : 1.286964 py : 1.256409 dz2 : 0.017402 d : 0.068053 dxz : 0.012658 dyz : 0.014943 dx2y2 : 0.008703 dxy : 0.014346 f0 : 0.000942 f : 0.004831 f+1 : 0.000714 f-1 : 0.000909 f+2 : 0.000764 f-2 : 0.000712 f+3 : 0.000397 f-3 : 0.000392 6 N s : 3.577749 s : 3.577749 pz : 1.542640 p : 4.208958 px : 1.324649 py : 1.341669 dz2 : 0.012715 d : 0.090454 dxz : 0.016487 dyz : 0.016567 dx2y2 : 0.023365 dxy : 0.021321 f0 : 0.000449 f : 0.003495 f+1 : 0.000557 f-1 : 0.000564 f+2 : 0.000308 f-2 : 0.000306 f+3 : 0.000762 f-3 : 0.000549 7 C s : 3.291133 s : 3.291133 pz : 0.846633 p : 2.621263 px : 0.888683 py : 0.885947 dz2 : 0.011944 d : 0.054988 dxz : 0.019852 dyz : 0.005426 dx2y2 : 0.007909 dxy : 0.009857 8 C s : 3.216743 s : 3.216743 pz : 0.904433 p : 2.781232 px : 0.925606 py : 0.951193 dz2 : 0.007610 d : 0.034799 dxz : 0.012284 dyz : 0.004381 dx2y2 : 0.005513 dxy : 0.005009 9 C s : 3.231157 s : 3.231157 pz : 0.948242 p : 2.757610 px : 0.903435 py : 0.905932 dz2 : 0.009538 d : 0.036633 dxz : 0.010496 dyz : 0.005591 dx2y2 : 0.007124 dxy : 0.003883 10 C s : 3.355731 s : 3.355731 pz : 0.822511 p : 2.743141 px : 0.983454 py : 0.937175 dz2 : 0.009222 d : 0.034776 dxz : 0.009324 dyz : 0.004408 dx2y2 : 0.006079 dxy : 0.005742 11 C s : 2.945099 s : 2.945099 pz : 1.055175 p : 2.821375 px : 0.835208 py : 0.930992 dz2 : 0.016358 d : 0.060630 dxz : 0.017511 dyz : 0.008850 dx2y2 : 0.007797 dxy : 0.010115 12 H s : 0.852509 s : 0.852509 13 H s : 0.863190 s : 0.863190 14 H s : 0.861665 s : 0.861665 15 H s : 0.881881 s : 0.881881 16 C s : 3.289758 s : 3.289758 pz : 0.848175 p : 2.622631 px : 0.880780 py : 0.893676 dz2 : 0.012022 d : 0.054983 dxz : 0.005506 dyz : 0.019788 dx2y2 : 0.008263 dxy : 0.009404 17 C s : 3.218006 s : 3.218006 pz : 0.904581 p : 2.782192 px : 0.954822 py : 0.922790 dz2 : 0.007650 d : 0.034805 dxz : 0.004218 dyz : 0.012468 dx2y2 : 0.005628 dxy : 0.004841 18 C s : 3.230508 s : 3.230508 pz : 0.948456 p : 2.755228 px : 0.902042 py : 0.904731 dz2 : 0.009574 d : 0.036641 dxz : 0.005588 dyz : 0.010542 dx2y2 : 0.006642 dxy : 0.004295 19 C s : 3.355807 s : 3.355807 pz : 0.823092 p : 2.744139 px : 0.938763 py : 0.982284 dz2 : 0.009276 d : 0.034790 dxz : 0.004525 dyz : 0.009205 dx2y2 : 0.005949 dxy : 0.005834 20 C s : 2.947526 s : 2.947526 pz : 1.053786 p : 2.820166 px : 0.932943 py : 0.833436 dz2 : 0.016387 d : 0.060645 dxz : 0.009028 dyz : 0.017309 dx2y2 : 0.008126 dxy : 0.009795 21 H s : 0.862826 s : 0.862826 22 H s : 0.881638 s : 0.881638 23 H s : 0.849213 s : 0.849213 24 H s : 0.862362 s : 0.862362 25 C s : 2.919823 s : 2.919823 pz : 0.965990 p : 2.622320 px : 0.821055 py : 0.835275 dz2 : 0.011398 d : 0.055212 dxz : 0.010412 dyz : 0.009854 dx2y2 : 0.008448 dxy : 0.015101 26 H s : 0.888865 s : 0.888865 27 C s : 2.861140 s : 2.861140 pz : 1.029510 p : 2.898806 px : 0.800302 py : 1.068995 dz2 : 0.012379 d : 0.049340 dxz : 0.010811 dyz : 0.003550 dx2y2 : 0.014988 dxy : 0.007611 28 C s : 2.859651 s : 2.859651 pz : 0.804448 p : 2.975669 px : 1.090904 py : 1.080316 dz2 : 0.015945 d : 0.047545 dxz : 0.010229 dyz : 0.006202 dx2y2 : 0.008120 dxy : 0.007050 29 H s : 0.857531 s : 0.857531 30 H s : 0.843615 s : 0.843615 31 C s : 2.862352 s : 2.862352 pz : 1.028162 p : 2.898718 px : 1.076746 py : 0.793810 dz2 : 0.012328 d : 0.049269 dxz : 0.003671 dyz : 0.010647 dx2y2 : 0.015942 dxy : 0.006680 32 C s : 2.852761 s : 2.852761 pz : 0.805253 p : 2.980241 px : 1.088337 py : 1.086652 dz2 : 0.015835 d : 0.047391 dxz : 0.006711 dyz : 0.009720 dx2y2 : 0.009527 dxy : 0.005598 33 H s : 0.844117 s : 0.844117 34 H s : 0.857667 s : 0.857667 35 H s : 0.856192 s : 0.856192 36 H s : 0.847519 s : 0.847519 37 C s : 2.894323 s : 2.894323 pz : 1.017812 p : 2.923603 px : 0.822961 py : 1.082830 dz2 : 0.009645 d : 0.047417 dxz : 0.010269 dyz : 0.006070 dx2y2 : 0.009460 dxy : 0.011972 38 C s : 2.889944 s : 2.889944 pz : 1.019990 p : 2.921316 px : 1.067531 py : 0.833795 dz2 : 0.009935 d : 0.047726 dxz : 0.005598 dyz : 0.010690 dx2y2 : 0.010361 dxy : 0.011141 39 H s : 0.849921 s : 0.849921 40 H s : 0.855185 s : 0.855185 41 H s : 0.860659 s : 0.860659 42 H s : 0.857922 s : 0.857922 43 H s : 0.859555 s : 0.859555 44 H s : 0.858150 s : 0.858150 45 C s : 2.959977 s : 2.959977 pz : 1.044073 p : 2.979045 px : 1.017433 py : 0.917539 dz2 : 0.009022 d : 0.042850 dxz : 0.004011 dyz : 0.010136 dx2y2 : 0.012439 dxy : 0.007243 46 H s : 0.847693 s : 0.847693 47 H s : 0.826480 s : 0.826480 48 H s : 0.834723 s : 0.834723 49 C s : 2.971052 s : 2.971052 pz : 1.041103 p : 2.978111 px : 0.942357 py : 0.994651 dz2 : 0.009129 d : 0.042904 dxz : 0.009820 dyz : 0.004382 dx2y2 : 0.011644 dxy : 0.007928 50 H s : 0.823123 s : 0.823123 51 H s : 0.846406 s : 0.846406 52 H s : 0.835177 s : 0.835177 SPIN 0 Fes : 0.017891 s : 0.017891 pz : 0.001707 p : -0.005199 px : -0.003269 py : -0.003636 dz2 : 0.037125 d : 1.285810 dxz : 0.567455 dyz : 0.570188 dx2y2 : 0.092141 dxy : 0.018901 f0 : 0.000040 f : 0.001528 f+1 : 0.000668 f-1 : 0.000661 f+2 : 0.000013 f-2 : 0.000006 f+3 : 0.000078 f-3 : 0.000062 g0 : -0.000006 g : -0.000008 g+1 : 0.000000 g-1 : 0.000000 g+2 : -0.000007 g-2 : 0.000003 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.017442 s : 0.017442 pz : -0.002809 p : 0.793699 px : 0.399577 py : 0.396932 dz2 : -0.000024 d : -0.002023 dxz : -0.001003 dyz : -0.001006 dx2y2 : 0.000018 dxy : -0.000008 f0 : -0.000080 f : -0.000173 f+1 : -0.000047 f-1 : -0.000046 f+2 : 0.000001 f-2 : -0.000002 f+3 : 0.000000 f-3 : 0.000000 2 N s : -0.003230 s : -0.003230 pz : -0.002538 p : -0.020917 px : -0.017661 py : -0.000717 dz2 : 0.000023 d : 0.000075 dxz : 0.000145 dyz : 0.000024 dx2y2 : 0.000141 dxy : -0.000258 f0 : 0.000020 f : 0.000034 f+1 : -0.000004 f-1 : 0.000000 f+2 : 0.000012 f-2 : -0.000001 f+3 : 0.000008 f-3 : -0.000001 3 N s : -0.003205 s : -0.003205 pz : -0.002564 p : -0.020766 px : -0.001470 py : -0.016732 dz2 : 0.000014 d : 0.000050 dxz : 0.000023 dyz : 0.000133 dx2y2 : 0.000099 dxy : -0.000218 f0 : 0.000020 f : 0.000033 f+1 : 0.000000 f-1 : -0.000004 f+2 : 0.000011 f-2 : -0.000000 f+3 : 0.000002 f-3 : 0.000005 4 N s : 0.000632 s : 0.000632 pz : -0.001246 p : -0.011728 px : -0.012762 py : 0.002280 dz2 : 0.000015 d : -0.000004 dxz : 0.000169 dyz : -0.000024 dx2y2 : 0.000233 dxy : -0.000396 f0 : 0.000013 f : 0.000016 f+1 : -0.000001 f-1 : -0.000001 f+2 : 0.000009 f-2 : -0.000002 f+3 : 0.000003 f-3 : -0.000004 5 N s : 0.000593 s : 0.000593 pz : -0.001324 p : -0.011975 px : 0.001653 py : -0.012304 dz2 : 0.000019 d : 0.000009 dxz : -0.000014 dyz : 0.000169 dx2y2 : 0.000173 dxy : -0.000338 f0 : 0.000013 f : 0.000017 f+1 : -0.000001 f-1 : -0.000002 f+2 : 0.000008 f-2 : -0.000000 f+3 : -0.000003 f-3 : 0.000002 6 N s : -0.003944 s : -0.003944 pz : -0.025527 p : -0.026587 px : -0.000612 py : -0.000448 dz2 : 0.000050 d : 0.001665 dxz : 0.000772 dyz : 0.000806 dx2y2 : 0.000005 dxy : 0.000032 f0 : 0.000002 f : 0.000098 f+1 : 0.000046 f-1 : 0.000046 f+2 : 0.000001 f-2 : -0.000001 f+3 : 0.000001 f-3 : 0.000001 7 C s : -0.000364 s : -0.000364 pz : 0.000451 p : -0.001062 px : 0.000153 py : -0.001667 dz2 : -0.000058 d : -0.000106 dxz : -0.000021 dyz : -0.000007 dx2y2 : -0.000028 dxy : 0.000008 8 C s : 0.000253 s : 0.000253 pz : 0.000293 p : 0.000850 px : -0.000697 py : 0.001254 dz2 : -0.000009 d : -0.000014 dxz : 0.000022 dyz : -0.000015 dx2y2 : 0.000005 dxy : -0.000017 9 C s : -0.000573 s : -0.000573 pz : -0.000315 p : -0.004004 px : -0.000119 py : -0.003570 dz2 : 0.000001 d : 0.000009 dxz : -0.000005 dyz : 0.000004 dx2y2 : 0.000005 dxy : 0.000003 10 C s : 0.000230 s : 0.000230 pz : 0.000250 p : 0.000693 px : -0.000494 py : 0.000938 dz2 : -0.000010 d : -0.000084 dxz : -0.000016 dyz : -0.000005 dx2y2 : -0.000008 dxy : -0.000045 11 C s : -0.001325 s : -0.001325 pz : -0.001884 p : -0.003923 px : 0.000557 py : -0.002596 dz2 : -0.000031 d : -0.000084 dxz : -0.000052 dyz : 0.000014 dx2y2 : -0.000018 dxy : 0.000004 12 H s : 0.000379 s : 0.000379 13 H s : 0.000249 s : 0.000249 14 H s : 0.000191 s : 0.000191 15 H s : -0.000392 s : -0.000392 16 C s : -0.000372 s : -0.000372 pz : 0.000530 p : -0.001047 px : -0.002147 py : 0.000570 dz2 : -0.000060 d : -0.000108 dxz : -0.000002 dyz : -0.000025 dx2y2 : -0.000027 dxy : 0.000007 17 C s : 0.000262 s : 0.000262 pz : 0.000291 p : 0.000869 px : 0.001231 py : -0.000653 dz2 : -0.000008 d : -0.000014 dxz : -0.000009 dyz : 0.000016 dx2y2 : 0.000006 dxy : -0.000019 18 C s : -0.000582 s : -0.000582 pz : -0.000310 p : -0.004062 px : -0.003596 py : -0.000156 dz2 : 0.000001 d : 0.000009 dxz : 0.000005 dyz : -0.000006 dx2y2 : 0.000006 dxy : 0.000003 19 C s : 0.000238 s : 0.000238 pz : 0.000250 p : 0.000710 px : 0.000895 py : -0.000435 dz2 : -0.000010 d : -0.000085 dxz : -0.000007 dyz : -0.000014 dx2y2 : -0.000006 dxy : -0.000048 20 C s : -0.001346 s : -0.001346 pz : -0.001895 p : -0.003983 px : -0.002695 py : 0.000608 dz2 : -0.000031 d : -0.000084 dxz : 0.000016 dyz : -0.000055 dx2y2 : -0.000010 dxy : -0.000004 21 H s : 0.000194 s : 0.000194 22 H s : -0.000394 s : -0.000394 23 H s : 0.000371 s : 0.000371 24 H s : 0.000251 s : 0.000251 25 C s : 0.000062 s : 0.000062 pz : 0.000226 p : 0.002310 px : 0.001220 py : 0.000864 dz2 : 0.000010 d : -0.000184 dxz : -0.000071 dyz : -0.000055 dx2y2 : 0.000001 dxy : -0.000069 26 H s : -0.000616 s : -0.000616 27 C s : -0.000030 s : -0.000030 pz : 0.000354 p : 0.002912 px : 0.002455 py : 0.000103 dz2 : -0.000032 d : -0.000137 dxz : -0.000089 dyz : -0.000003 dx2y2 : -0.000014 dxy : 0.000002 28 C s : 0.000514 s : 0.000514 pz : -0.000896 p : -0.000763 px : 0.000068 py : 0.000065 dz2 : -0.000037 d : -0.000125 dxz : -0.000080 dyz : 0.000000 dx2y2 : -0.000001 dxy : -0.000007 29 H s : -0.000886 s : -0.000886 30 H s : -0.000152 s : -0.000152 31 C s : -0.000042 s : -0.000042 pz : 0.000334 p : 0.002869 px : -0.000001 py : 0.002536 dz2 : -0.000032 d : -0.000138 dxz : -0.000002 dyz : -0.000091 dx2y2 : -0.000012 dxy : -0.000000 32 C s : 0.000519 s : 0.000519 pz : -0.000921 p : -0.000786 px : 0.000023 py : 0.000111 dz2 : -0.000038 d : -0.000123 dxz : -0.000002 dyz : -0.000075 dx2y2 : -0.000003 dxy : -0.000005 33 H s : -0.000145 s : -0.000145 34 H s : -0.000900 s : -0.000900 35 H s : -0.001082 s : -0.001082 36 H s : 0.000012 s : 0.000012 37 C s : 0.000875 s : 0.000875 pz : 0.001413 p : 0.003004 px : 0.000378 py : 0.001212 dz2 : -0.000011 d : -0.000143 dxz : -0.000019 dyz : 0.000002 dx2y2 : -0.000024 dxy : -0.000090 38 C s : 0.000800 s : 0.000800 pz : 0.001633 p : 0.003119 px : 0.001303 py : 0.000183 dz2 : -0.000016 d : -0.000150 dxz : -0.000001 dyz : -0.000015 dx2y2 : -0.000057 dxy : -0.000060 39 H s : 0.000027 s : 0.000027 40 H s : -0.001133 s : -0.001133 41 H s : -0.002380 s : -0.002380 42 H s : -0.000084 s : -0.000084 43 H s : -0.000083 s : -0.000083 44 H s : -0.002272 s : -0.002272 45 C s : 0.000947 s : 0.000947 pz : 0.001278 p : 0.003006 px : 0.000678 py : 0.001049 dz2 : -0.000031 d : -0.000151 dxz : -0.000010 dyz : -0.000009 dx2y2 : -0.000089 dxy : -0.000013 46 H s : -0.002168 s : -0.002168 47 H s : 0.000152 s : 0.000152 48 H s : 0.000039 s : 0.000039 49 C s : 0.000923 s : 0.000923 pz : 0.001417 p : 0.003120 px : 0.000865 py : 0.000838 dz2 : -0.000032 d : -0.000153 dxz : -0.000011 dyz : -0.000009 dx2y2 : -0.000097 dxy : -0.000004 50 H s : 0.000163 s : 0.000163 51 H s : -0.002198 s : -0.002198 52 H s : 0.000065 s : 0.000065 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.884373 1.309260 1 O : -0.119236 0.767952 2 N : -0.607647 -0.014555 3 N : -0.605849 -0.014353 4 N : -0.453409 -0.003400 5 N : -0.453107 -0.003520 6 N : -0.627889 -0.016477 7 C : 0.246264 -0.002654 8 C : -0.084330 0.000458 9 C : -0.048753 -0.003662 10 C : -0.077629 0.000169 11 C : 0.292632 -0.004177 12 H : 0.181533 -0.000141 13 H : 0.165781 0.000264 14 H : 0.163104 0.000062 15 H : 0.167151 -0.000265 16 C : 0.246616 -0.002678 17 C : -0.084734 0.000470 18 C : -0.048069 -0.003716 19 C : -0.077780 0.000180 20 C : 0.291738 -0.004218 21 H : 0.163034 0.000064 22 H : 0.167122 -0.000266 23 H : 0.182625 -0.000142 24 H : 0.165883 0.000267 25 C : 0.202098 0.001700 26 H : 0.176108 -0.000460 27 C : 0.081999 0.001612 28 C : 0.070901 -0.001261 29 H : 0.166413 -0.000698 30 H : 0.170209 -0.000135 31 C : 0.081708 0.001586 32 C : 0.070034 -0.001294 33 H : 0.170762 -0.000132 34 H : 0.166339 -0.000709 35 H : 0.168799 -0.000780 36 H : 0.159276 0.000012 37 C : 0.079773 0.000786 38 C : 0.080870 0.000938 39 H : 0.159403 0.000022 40 H : 0.168709 -0.000822 41 H : 0.158368 -0.001724 42 H : 0.170744 -0.000058 43 H : 0.170013 -0.000026 44 H : 0.158742 -0.001651 45 C : -0.022674 0.000840 46 H : 0.153207 -0.001566 47 H : 0.158014 0.000012 48 H : 0.165594 -0.000244 49 C : -0.022954 0.000939 50 H : 0.158946 0.000010 51 H : 0.153509 -0.001586 52 H : 0.164413 -0.000235 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.260891 s : 6.260891 pz : 4.363705 p : 13.063235 px : 4.350475 py : 4.349055 dz2 : 1.271386 d : 7.512631 dxz : 1.564502 dyz : 1.561758 dx2y2 : 1.092192 dxy : 2.022794 f0 : 0.018703 f : 0.047241 f+1 : 0.008306 f-1 : 0.008254 f+2 : 0.001421 f-2 : 0.000167 f+3 : 0.005693 f-3 : 0.004698 g0 : 0.000179 g : 0.000374 g+1 : 0.000064 g-1 : 0.000064 g+2 : 0.000013 g-2 : 0.000007 g+3 : 0.000006 g-3 : 0.000005 g+4 : 0.000021 g-4 : 0.000015 1 O s : 3.618588 s : 3.618588 pz : 1.486461 p : 4.448448 px : 1.479863 py : 1.482124 dz2 : 0.021358 d : 0.048227 dxz : 0.012478 dyz : 0.012457 dx2y2 : 0.000633 dxy : 0.001299 f0 : 0.001688 f : 0.003973 f+1 : 0.001025 f-1 : 0.001022 f+2 : 0.000062 f-2 : 0.000165 f+3 : 0.000006 f-3 : 0.000005 2 N s : 3.191453 s : 3.191453 pz : 1.307644 p : 4.080230 px : 1.452686 py : 1.319901 dz2 : 0.078620 d : 0.314024 dxz : 0.048039 dyz : 0.077006 dx2y2 : 0.052020 dxy : 0.058339 f0 : 0.002941 f : 0.021941 f+1 : 0.002879 f-1 : 0.004803 f+2 : 0.002524 f-2 : 0.003474 f+3 : 0.002184 f-3 : 0.003136 3 N s : 3.192327 s : 3.192327 pz : 1.307314 p : 4.079880 px : 1.323026 py : 1.449540 dz2 : 0.077913 d : 0.311795 dxz : 0.075727 dyz : 0.048409 dx2y2 : 0.053693 dxy : 0.056053 f0 : 0.002895 f : 0.021846 f+1 : 0.004789 f-1 : 0.002883 f+2 : 0.002647 f-2 : 0.003334 f+3 : 0.002804 f-3 : 0.002493 4 N s : 3.177495 s : 3.177495 pz : 1.301320 p : 3.969079 px : 1.393370 py : 1.274388 dz2 : 0.078801 d : 0.281835 dxz : 0.076321 dyz : 0.053225 dx2y2 : 0.033865 dxy : 0.039623 f0 : 0.004519 f : 0.025001 f+1 : 0.005649 f-1 : 0.003839 f+2 : 0.003863 f-2 : 0.003813 f+3 : 0.001663 f-3 : 0.001654 5 N s : 3.177182 s : 3.177182 pz : 1.301311 p : 3.968785 px : 1.276859 py : 1.390615 dz2 : 0.079041 d : 0.282136 dxz : 0.053121 dyz : 0.076753 dx2y2 : 0.034583 dxy : 0.038638 f0 : 0.004541 f : 0.025004 f+1 : 0.003588 f-1 : 0.005889 f+2 : 0.003788 f-2 : 0.003901 f+3 : 0.001575 f-3 : 0.001721 6 N s : 3.179107 s : 3.179107 pz : 1.514708 p : 4.109286 px : 1.295044 py : 1.299534 dz2 : 0.046533 d : 0.317543 dxz : 0.047694 dyz : 0.048137 dx2y2 : 0.083080 dxy : 0.092099 f0 : 0.001746 f : 0.021953 f+1 : 0.002790 f-1 : 0.002811 f+2 : 0.002917 f-2 : 0.002915 f+3 : 0.004796 f-3 : 0.003977 7 C s : 2.795978 s : 2.795978 pz : 0.977891 p : 2.833271 px : 0.986695 py : 0.868684 dz2 : 0.030660 d : 0.124487 dxz : 0.039413 dyz : 0.010287 dx2y2 : 0.023451 dxy : 0.020675 8 C s : 2.896516 s : 2.896516 pz : 1.069428 p : 3.100057 px : 1.064206 py : 0.966422 dz2 : 0.020622 d : 0.087757 dxz : 0.032753 dyz : 0.009565 dx2y2 : 0.014221 dxy : 0.010596 9 C s : 2.902543 s : 2.902543 pz : 1.060260 p : 3.055260 px : 1.083719 py : 0.911282 dz2 : 0.025858 d : 0.090950 dxz : 0.028971 dyz : 0.013521 dx2y2 : 0.014821 dxy : 0.007779 10 C s : 2.893944 s : 2.893944 pz : 1.066914 p : 3.095294 px : 1.052299 py : 0.976081 dz2 : 0.022128 d : 0.088391 dxz : 0.026614 dyz : 0.008257 dx2y2 : 0.018032 dxy : 0.013360 11 C s : 2.748118 s : 2.748118 pz : 0.918111 p : 2.816462 px : 1.012256 py : 0.886094 dz2 : 0.034105 d : 0.142788 dxz : 0.047902 dyz : 0.018212 dx2y2 : 0.019374 dxy : 0.023195 12 H s : 0.818467 s : 0.818467 13 H s : 0.834219 s : 0.834219 14 H s : 0.836896 s : 0.836896 15 H s : 0.832849 s : 0.832849 16 C s : 2.796019 s : 2.796019 pz : 0.978529 p : 2.832944 px : 0.874168 py : 0.980246 dz2 : 0.030846 d : 0.124420 dxz : 0.010618 dyz : 0.039075 dx2y2 : 0.023661 dxy : 0.020220 17 C s : 2.896565 s : 2.896565 pz : 1.070211 p : 3.100400 px : 0.966917 py : 1.063272 dz2 : 0.020770 d : 0.087769 dxz : 0.009622 dyz : 0.032724 dx2y2 : 0.014001 dxy : 0.010652 18 C s : 2.902512 s : 2.902512 pz : 1.061083 p : 3.054549 px : 0.910946 py : 1.082520 dz2 : 0.026023 d : 0.091008 dxz : 0.013299 dyz : 0.029256 dx2y2 : 0.014024 dxy : 0.008406 19 C s : 2.893937 s : 2.893937 pz : 1.067323 p : 3.095416 px : 0.975019 py : 1.053074 dz2 : 0.022241 d : 0.088427 dxz : 0.008332 dyz : 0.026560 dx2y2 : 0.017811 dxy : 0.013482 20 C s : 2.748149 s : 2.748149 pz : 0.918097 p : 2.817321 px : 0.888489 py : 1.010734 dz2 : 0.034151 d : 0.142792 dxz : 0.018404 dyz : 0.047663 dx2y2 : 0.019891 dxy : 0.022683 21 H s : 0.836966 s : 0.836966 22 H s : 0.832878 s : 0.832878 23 H s : 0.817375 s : 0.817375 24 H s : 0.834117 s : 0.834117 25 C s : 2.787932 s : 2.787932 pz : 1.054111 p : 2.883353 px : 0.904910 py : 0.924332 dz2 : 0.025234 d : 0.126617 dxz : 0.023268 dyz : 0.022225 dx2y2 : 0.022495 dxy : 0.033396 26 H s : 0.823892 s : 0.823892 27 C s : 2.825982 s : 2.825982 pz : 1.050592 p : 2.982061 px : 0.861690 py : 1.069780 dz2 : 0.027091 d : 0.109957 dxz : 0.026159 dyz : 0.006618 dx2y2 : 0.033289 dxy : 0.016801 28 C s : 2.836228 s : 2.836228 pz : 0.833406 p : 2.986541 px : 1.049129 py : 1.104006 dz2 : 0.032714 d : 0.106330 dxz : 0.025238 dyz : 0.014679 dx2y2 : 0.017643 dxy : 0.016056 29 H s : 0.833587 s : 0.833587 30 H s : 0.829791 s : 0.829791 31 C s : 2.826246 s : 2.826246 pz : 1.050667 p : 2.982281 px : 1.082723 py : 0.848890 dz2 : 0.026985 d : 0.109766 dxz : 0.007352 dyz : 0.025349 dx2y2 : 0.033922 dxy : 0.016159 32 C s : 2.836997 s : 2.836997 pz : 0.833071 p : 2.986925 px : 1.099201 py : 1.054653 dz2 : 0.032495 d : 0.106044 dxz : 0.016279 dyz : 0.023655 dx2y2 : 0.021040 dxy : 0.012574 33 H s : 0.829238 s : 0.829238 34 H s : 0.833661 s : 0.833661 35 H s : 0.831201 s : 0.831201 36 H s : 0.840724 s : 0.840724 37 C s : 2.834827 s : 2.834827 pz : 1.042149 p : 2.980394 px : 0.892190 py : 1.046055 dz2 : 0.022939 d : 0.105005 dxz : 0.019883 dyz : 0.012770 dx2y2 : 0.019037 dxy : 0.030376 38 C s : 2.833971 s : 2.833971 pz : 1.037966 p : 2.979561 px : 1.038591 py : 0.903004 dz2 : 0.023844 d : 0.105597 dxz : 0.011510 dyz : 0.020628 dx2y2 : 0.021887 dxy : 0.027728 39 H s : 0.840597 s : 0.840597 40 H s : 0.831291 s : 0.831291 41 H s : 0.841632 s : 0.841632 42 H s : 0.829256 s : 0.829256 43 H s : 0.829987 s : 0.829987 44 H s : 0.841258 s : 0.841258 45 C s : 2.875426 s : 2.875426 pz : 1.073175 p : 3.055215 px : 1.050067 py : 0.931973 dz2 : 0.020167 d : 0.092033 dxz : 0.007950 dyz : 0.021655 dx2y2 : 0.028495 dxy : 0.013766 46 H s : 0.846793 s : 0.846793 47 H s : 0.841986 s : 0.841986 48 H s : 0.834406 s : 0.834406 49 C s : 2.876050 s : 2.876050 pz : 1.069850 p : 3.054747 px : 0.959916 py : 1.024980 dz2 : 0.020521 d : 0.092157 dxz : 0.020969 dyz : 0.008530 dx2y2 : 0.027110 dxy : 0.015027 50 H s : 0.841054 s : 0.841054 51 H s : 0.846491 s : 0.846491 52 H s : 0.835587 s : 0.835587 SPIN 0 Fes : 0.001650 s : 0.001650 pz : 0.000210 p : 0.000520 px : 0.000154 py : 0.000157 dz2 : 0.036641 d : 1.302105 dxz : 0.579655 dyz : 0.581844 dx2y2 : 0.081542 dxy : 0.022424 f0 : 0.000170 f : 0.004961 f+1 : 0.002273 f-1 : 0.002244 f+2 : -0.000010 f-2 : 0.000005 f+3 : 0.000157 f-3 : 0.000123 g0 : -0.000004 g : 0.000022 g+1 : 0.000014 g-1 : 0.000013 g+2 : -0.000006 g-2 : 0.000005 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : -0.000000 1 O s : 0.010216 s : 0.010216 pz : -0.001080 p : 0.749512 px : 0.376556 py : 0.374035 dz2 : 0.000186 d : 0.007545 dxz : 0.003697 dyz : 0.003713 dx2y2 : 0.000024 dxy : -0.000074 f0 : -0.000030 f : 0.000679 f+1 : 0.000355 f-1 : 0.000356 f+2 : 0.000005 f-2 : -0.000007 f+3 : 0.000000 f-3 : 0.000000 2 N s : -0.000046 s : -0.000046 pz : -0.000848 p : -0.015660 px : -0.013985 py : -0.000827 dz2 : 0.000395 d : 0.001005 dxz : 0.000572 dyz : 0.000069 dx2y2 : 0.000668 dxy : -0.000699 f0 : 0.000027 f : 0.000145 f+1 : -0.000004 f-1 : 0.000001 f+2 : 0.000087 f-2 : -0.000002 f+3 : 0.000054 f-3 : -0.000017 3 N s : 0.000017 s : 0.000017 pz : -0.000825 p : -0.015438 px : -0.001455 py : -0.013158 dz2 : 0.000360 d : 0.000926 dxz : 0.000080 dyz : 0.000522 dx2y2 : 0.000527 dxy : -0.000563 f0 : 0.000026 f : 0.000142 f+1 : 0.000001 f-1 : -0.000003 f+2 : 0.000080 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000035 4 N s : 0.000469 s : 0.000469 pz : -0.000390 p : -0.005491 px : -0.006540 py : 0.001439 dz2 : 0.000241 d : 0.001561 dxz : 0.001366 dyz : -0.000124 dx2y2 : 0.001336 dxy : -0.001258 f0 : 0.000022 f : 0.000062 f+1 : 0.000015 f-1 : -0.000013 f+2 : 0.000015 f-2 : -0.000007 f+3 : 0.000026 f-3 : 0.000003 5 N s : 0.000429 s : 0.000429 pz : -0.000414 p : -0.005613 px : 0.000937 py : -0.006136 dz2 : 0.000245 d : 0.001600 dxz : -0.000094 dyz : 0.001373 dx2y2 : 0.001127 dxy : -0.001051 f0 : 0.000023 f : 0.000064 f+1 : -0.000013 f-1 : 0.000015 f+2 : 0.000014 f-2 : -0.000005 f+3 : 0.000007 f-3 : 0.000023 6 N s : -0.002421 s : -0.002421 pz : -0.019704 p : -0.020889 px : -0.000633 py : -0.000551 dz2 : 0.000665 d : 0.006407 dxz : 0.002680 dyz : 0.002733 dx2y2 : 0.000090 dxy : 0.000238 f0 : 0.000006 f : 0.000426 f+1 : 0.000201 f-1 : 0.000198 f+2 : 0.000013 f-2 : 0.000002 f+3 : 0.000003 f-3 : 0.000003 7 C s : -0.000407 s : -0.000407 pz : 0.000684 p : -0.001958 px : -0.000790 py : -0.001852 dz2 : -0.000157 d : -0.000289 dxz : -0.000013 dyz : -0.000026 dx2y2 : -0.000111 dxy : 0.000018 8 C s : -0.000083 s : -0.000083 pz : 0.000148 p : 0.000537 px : -0.000635 py : 0.001024 dz2 : -0.000018 d : 0.000004 dxz : 0.000068 dyz : -0.000037 dx2y2 : 0.000015 dxy : -0.000024 9 C s : -0.000080 s : -0.000080 pz : -0.000229 p : -0.003595 px : -0.000054 py : -0.003313 dz2 : 0.000002 d : 0.000014 dxz : -0.000010 dyz : 0.000008 dx2y2 : 0.000006 dxy : 0.000007 10 C s : -0.000050 s : -0.000050 pz : 0.000143 p : 0.000416 px : -0.000513 py : 0.000786 dz2 : -0.000023 d : -0.000197 dxz : -0.000041 dyz : -0.000012 dx2y2 : -0.000014 dxy : -0.000108 11 C s : -0.000269 s : -0.000269 pz : -0.001296 p : -0.003719 px : -0.000285 py : -0.002137 dz2 : -0.000039 d : -0.000190 dxz : -0.000165 dyz : 0.000050 dx2y2 : -0.000052 dxy : 0.000017 12 H s : -0.000141 s : -0.000141 13 H s : 0.000264 s : 0.000264 14 H s : 0.000062 s : 0.000062 15 H s : -0.000265 s : -0.000265 16 C s : -0.000412 s : -0.000412 pz : 0.000734 p : -0.001974 px : -0.002147 py : -0.000561 dz2 : -0.000162 d : -0.000293 dxz : -0.000019 dyz : -0.000019 dx2y2 : -0.000101 dxy : 0.000009 17 C s : -0.000084 s : -0.000084 pz : 0.000145 p : 0.000550 px : 0.000999 py : -0.000595 dz2 : -0.000017 d : 0.000003 dxz : -0.000020 dyz : 0.000052 dx2y2 : 0.000020 dxy : -0.000031 18 C s : -0.000083 s : -0.000083 pz : -0.000221 p : -0.003648 px : -0.003335 py : -0.000092 dz2 : 0.000002 d : 0.000014 dxz : 0.000010 dyz : -0.000011 dx2y2 : 0.000007 dxy : 0.000007 19 C s : -0.000050 s : -0.000050 pz : 0.000143 p : 0.000430 px : 0.000758 py : -0.000472 dz2 : -0.000023 d : -0.000199 dxz : -0.000016 dyz : -0.000037 dx2y2 : -0.000008 dxy : -0.000115 20 C s : -0.000270 s : -0.000270 pz : -0.001304 p : -0.003755 px : -0.002282 py : -0.000169 dz2 : -0.000040 d : -0.000193 dxz : 0.000043 dyz : -0.000161 dx2y2 : -0.000032 dxy : -0.000004 21 H s : 0.000064 s : 0.000064 22 H s : -0.000266 s : -0.000266 23 H s : -0.000142 s : -0.000142 24 H s : 0.000267 s : 0.000267 25 C s : 0.000156 s : 0.000156 pz : 0.000342 p : 0.002003 px : 0.000977 py : 0.000683 dz2 : 0.000014 d : -0.000458 dxz : -0.000163 dyz : -0.000127 dx2y2 : -0.000000 dxy : -0.000182 26 H s : -0.000460 s : -0.000460 27 C s : 0.000000 s : 0.000000 pz : 0.000166 p : 0.001997 px : 0.001719 py : 0.000111 dz2 : -0.000097 d : -0.000385 dxz : -0.000225 dyz : -0.000007 dx2y2 : -0.000046 dxy : -0.000011 28 C s : -0.000102 s : -0.000102 pz : -0.000661 p : -0.000871 px : -0.000240 py : 0.000030 dz2 : -0.000053 d : -0.000288 dxz : -0.000216 dyz : -0.000002 dx2y2 : -0.000001 dxy : -0.000017 29 H s : -0.000698 s : -0.000698 30 H s : -0.000135 s : -0.000135 31 C s : -0.000005 s : -0.000005 pz : 0.000160 p : 0.001979 px : 0.000026 py : 0.001792 dz2 : -0.000097 d : -0.000388 dxz : -0.000003 dyz : -0.000230 dx2y2 : -0.000048 dxy : -0.000010 32 C s : -0.000117 s : -0.000117 pz : -0.000678 p : -0.000896 px : 0.000000 py : -0.000218 dz2 : -0.000053 d : -0.000282 dxz : -0.000009 dyz : -0.000204 dx2y2 : -0.000004 dxy : -0.000012 33 H s : -0.000132 s : -0.000132 34 H s : -0.000709 s : -0.000709 35 H s : -0.000780 s : -0.000780 36 H s : 0.000012 s : 0.000012 37 C s : -0.000261 s : -0.000261 pz : 0.001175 p : 0.001349 px : -0.000209 py : 0.000382 dz2 : -0.000028 d : -0.000302 dxz : -0.000036 dyz : 0.000015 dx2y2 : -0.000053 dxy : -0.000201 38 C s : -0.000263 s : -0.000263 pz : 0.001377 p : 0.001518 px : 0.000419 py : -0.000278 dz2 : -0.000036 d : -0.000317 dxz : 0.000017 dyz : -0.000036 dx2y2 : -0.000121 dxy : -0.000140 39 H s : 0.000022 s : 0.000022 40 H s : -0.000822 s : -0.000822 41 H s : -0.001724 s : -0.001724 42 H s : -0.000058 s : -0.000058 43 H s : -0.000026 s : -0.000026 44 H s : -0.001651 s : -0.001651 45 C s : -0.000114 s : -0.000114 pz : 0.001018 p : 0.001289 px : -0.000347 py : 0.000619 dz2 : -0.000067 d : -0.000335 dxz : -0.000012 dyz : -0.000019 dx2y2 : -0.000208 dxy : -0.000030 46 H s : -0.001566 s : -0.001566 47 H s : 0.000012 s : 0.000012 48 H s : -0.000244 s : -0.000244 49 C s : -0.000119 s : -0.000119 pz : 0.001151 p : 0.001395 px : 0.000553 py : -0.000309 dz2 : -0.000069 d : -0.000337 dxz : -0.000024 dyz : -0.000007 dx2y2 : -0.000227 dxy : -0.000010 50 H s : 0.000010 s : 0.000010 51 H s : -0.001586 s : -0.001586 52 H s : -0.000235 s : -0.000235 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Fe 26.0733 26.0000 -0.0733 6.4893 5.7240 0.7653 1 O 8.3941 8.0000 -0.3941 2.4322 2.1069 0.3253 2 N 7.8252 7.0000 -0.8252 3.7225 3.7221 0.0004 3 N 7.8118 7.0000 -0.8118 3.6943 3.6939 0.0004 4 N 7.1483 7.0000 -0.1483 3.1914 3.1912 0.0002 5 N 7.1482 7.0000 -0.1482 3.1899 3.1898 0.0002 6 N 7.8807 7.0000 -0.8807 3.5731 3.5724 0.0008 7 C 5.9674 6.0000 0.0326 3.8614 3.8613 0.0000 8 C 6.0328 6.0000 -0.0328 3.6697 3.6697 0.0000 9 C 6.0254 6.0000 -0.0254 3.7233 3.7232 0.0000 10 C 6.1336 6.0000 -0.1336 3.7662 3.7662 0.0000 11 C 5.8271 6.0000 0.1729 3.9517 3.9517 0.0000 12 H 0.8525 1.0000 0.1475 0.9484 0.9484 0.0000 13 H 0.8632 1.0000 0.1368 0.9504 0.9504 0.0000 14 H 0.8617 1.0000 0.1383 0.9475 0.9475 0.0000 15 H 0.8819 1.0000 0.1181 0.9634 0.9634 0.0000 16 C 5.9674 6.0000 0.0326 3.8614 3.8614 0.0000 17 C 6.0350 6.0000 -0.0350 3.6689 3.6689 0.0000 18 C 6.0224 6.0000 -0.0224 3.7236 3.7236 0.0000 19 C 6.1347 6.0000 -0.1347 3.7653 3.7653 0.0000 20 C 5.8283 6.0000 0.1717 3.9485 3.9485 0.0000 21 H 0.8628 1.0000 0.1372 0.9478 0.9478 0.0000 22 H 0.8816 1.0000 0.1184 0.9633 0.9633 0.0000 23 H 0.8492 1.0000 0.1508 0.9475 0.9475 0.0000 24 H 0.8624 1.0000 0.1376 0.9505 0.9505 0.0000 25 C 5.5974 6.0000 0.4026 3.4737 3.4737 0.0000 26 H 0.8889 1.0000 0.1111 0.9754 0.9754 0.0000 27 C 5.8093 6.0000 0.1907 4.0700 4.0700 0.0000 28 C 5.8829 6.0000 0.1171 4.1281 4.1281 0.0000 29 H 0.8575 1.0000 0.1425 0.9504 0.9504 0.0000 30 H 0.8436 1.0000 0.1564 0.9587 0.9587 0.0000 31 C 5.8103 6.0000 0.1897 4.0754 4.0754 0.0000 32 C 5.8804 6.0000 0.1196 4.1284 4.1284 0.0000 33 H 0.8441 1.0000 0.1559 0.9589 0.9589 0.0000 34 H 0.8577 1.0000 0.1423 0.9501 0.9501 0.0000 35 H 0.8562 1.0000 0.1438 0.9595 0.9595 0.0000 36 H 0.8475 1.0000 0.1525 0.9656 0.9656 0.0000 37 C 5.8653 6.0000 0.1347 4.0511 4.0511 0.0000 38 C 5.8590 6.0000 0.1410 4.0572 4.0572 0.0000 39 H 0.8499 1.0000 0.1501 0.9664 0.9664 0.0000 40 H 0.8552 1.0000 0.1448 0.9591 0.9591 0.0000 41 H 0.8607 1.0000 0.1393 0.9490 0.9490 0.0000 42 H 0.8579 1.0000 0.1421 0.9554 0.9554 0.0000 43 H 0.8596 1.0000 0.1404 0.9561 0.9561 0.0000 44 H 0.8582 1.0000 0.1418 0.9490 0.9490 0.0000 45 C 5.9819 6.0000 0.0181 3.9014 3.9013 0.0000 46 H 0.8477 1.0000 0.1523 0.9469 0.9469 0.0000 47 H 0.8265 1.0000 0.1735 0.9397 0.9397 0.0000 48 H 0.8347 1.0000 0.1653 0.9611 0.9611 0.0000 49 C 5.9921 6.0000 0.0079 3.9072 3.9072 0.0000 50 H 0.8231 1.0000 0.1769 0.9379 0.9379 0.0000 51 H 0.8464 1.0000 0.1536 0.9455 0.9455 0.0000 52 H 0.8352 1.0000 0.1648 0.9598 0.9598 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.9963 B( 0-Fe, 2-N ) : 0.4421 B( 0-Fe, 3-N ) : 0.4504 B( 0-Fe, 4-N ) : 0.5931 B( 0-Fe, 5-N ) : 0.5938 B( 0-Fe, 6-N ) : 0.4952 B( 0-Fe, 27-C ) : 0.1034 B( 0-Fe, 31-C ) : 0.1019 B( 2-N , 28-C ) : 0.9586 B( 2-N , 38-C ) : 1.0450 B( 2-N , 45-C ) : 1.0555 B( 3-N , 32-C ) : 0.9530 B( 3-N , 37-C ) : 1.0335 B( 3-N , 49-C ) : 1.0494 B( 4-N , 7-C ) : 1.3601 B( 4-N , 11-C ) : 1.2817 B( 5-N , 16-C ) : 1.3639 B( 5-N , 20-C ) : 1.2767 B( 6-N , 25-C ) : 0.9031 B( 6-N , 27-C ) : 0.9638 B( 6-N , 31-C ) : 0.9697 B( 7-C , 8-C ) : 1.3012 B( 7-C , 12-H ) : 0.9554 B( 8-C , 9-C ) : 1.3402 B( 8-C , 13-H ) : 0.9638 B( 9-C , 10-C ) : 1.3013 B( 9-C , 14-H ) : 0.9646 B( 10-C , 11-C ) : 1.4053 B( 10-C , 15-H ) : 0.9687 B( 11-C , 25-C ) : 0.9470 B( 16-C , 17-C ) : 1.2986 B( 16-C , 23-H ) : 0.9523 B( 17-C , 18-C ) : 1.3410 B( 17-C , 24-H ) : 0.9649 B( 18-C , 19-C ) : 1.3008 B( 18-C , 21-H ) : 0.9645 B( 19-C , 20-C ) : 1.4047 B( 19-C , 22-H ) : 0.9690 B( 20-C , 25-C ) : 0.9489 B( 25-C , 26-H ) : 0.8516 B( 27-C , 28-C ) : 1.2816 B( 27-C , 29-H ) : 0.8551 B( 27-C , 30-H ) : 0.8051 B( 28-C , 39-H ) : 0.8375 B( 28-C , 40-H ) : 0.8513 B( 31-C , 32-C ) : 1.2823 B( 31-C , 33-H ) : 0.8043 B( 31-C , 34-H ) : 0.8553 B( 32-C , 35-H ) : 0.8505 B( 32-C , 36-H ) : 0.8366 B( 37-C , 38-C ) : 1.2070 B( 37-C , 43-H ) : 0.8578 B( 37-C , 44-H ) : 0.8615 B( 38-C , 41-H ) : 0.8608 B( 38-C , 42-H ) : 0.8540 B( 45-C , 46-H ) : 0.8929 B( 45-C , 47-H ) : 0.8874 B( 45-C , 48-H ) : 0.8944 B( 49-C , 50-H ) : 0.8867 B( 49-C , 51-H ) : 0.8936 B( 49-C , 52-H ) : 0.8966 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 47 sec Total time .... 227.304 sec Sum of individual times .... 224.498 sec ( 98.8%) Fock matrix formation .... 214.279 sec ( 94.3%) Split-RI-J .... 24.062 sec ( 11.2% of F) Chain of spheres X .... 152.920 sec ( 71.4% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 14.985 sec ( 7.0% of F) Basis function eval. .... 1.512 sec ( 10.1% of XC) Density eval. .... 3.552 sec ( 23.7% of XC) XC-Functional eval. .... 0.232 sec ( 1.5% of XC) XC-Potential eval. .... 4.267 sec ( 28.5% of XC) Diagonalization .... 4.552 sec ( 2.0%) Density matrix formation .... 0.209 sec ( 0.1%) Population analysis .... 0.215 sec ( 0.1%) Initial guess .... 0.774 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.619 sec ( 0.7%) Grid generation .... 2.850 sec ( 1.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2349.891330184285 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 023_Freq_O.gbw Electron density file ... 023_Freq_O.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.654863, -0.572141 -1.095725) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -9.47637 -8.38569 2.98523 Nuclear contribution : 9.99833 8.85738 -5.59789 ----------------------------------------- Total Dipole Moment : 0.52196 0.47169 -2.61266 ----------------------------------------- Magnitude (a.u.) : 2.70572 Magnitude (Debye) : 6.87740 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.009841 0.008383 0.006271 Rotational constants in MHz : 295.024568 251.328696 188.001692 Dipole components along the rotational axes: x,y,z [a.u.] : 0.332218 -0.009265 -2.685235 x,y,z [Debye]: 0.844431 -0.023551 -6.825326 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 53 Basis set dimensions ... 570 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.2 sec) done ( 1.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 212.8 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.4 sec) Transforming the overlap derivative matrices ... done ( 0.6 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 34.5 sec) Making the Q(x) pseudodensities ... done ( 1.3 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.6 sec) Calculating energy weighted overlap derivatives ... done ( 0.3 sec) Two electron integral derivatives (RI) ... done ( 164.6 sec) Exchange-correlation integral derivatives ... done ( 222.9 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.6 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 233.4 sec) XC Response fock operator R(S(x)) ... done ( 96.7 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 11.7 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.161695185075 CP-SCF ITERATION 2: 0.009282775564 CP-SCF ITERATION 3: 0.004218088942 CP-SCF ITERATION 4: 0.001030173012 CP-SCF ITERATION 5: 0.000175359305 CP-SCF ITERATION 6: 0.000059348093 CP-SCF ITERATION 7: 0.000014219152 CP-SCF ITERATION 8: 0.000003988307 CP-SCF ITERATION 9: 0.000001456004 CP-SCF ITERATION 10: 0.000000221837 CP-SCF ITERATION 11: 0.000000051710 CP-SCF ITERATION 12: 0.000000025960 CP-SCF ITERATION 13: 0.000000009457 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.024886071479 CP-SCF ITERATION 2: 0.001088203325 CP-SCF ITERATION 3: 0.000149060635 CP-SCF ITERATION 4: 0.000028490803 CP-SCF ITERATION 5: 0.000011545288 CP-SCF ITERATION 6: 0.000003274337 CP-SCF ITERATION 7: 0.000000892939 CP-SCF ITERATION 8: 0.000000106526 CP-SCF ITERATION 9: 0.000000039612 CP-SCF ITERATION 10: 0.000000010037 CP-SCF ITERATION 11: 0.000000009957 ... done ( 2884.0 sec) Forming perturbed density Hessian contributions ... done ( 4.7 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 3.8 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 670.7 sec) Exchange-correlation Hessian ... done ( 78.3 sec) Dipol derivatives ... done ( 10.7 sec) Total SCF Hessian time: 0 days 1 hours 17 min 51 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2404.5 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -49.84 cm**-1 ***imaginary mode*** 7: 61.24 cm**-1 8: 76.06 cm**-1 9: 94.98 cm**-1 10: 135.14 cm**-1 11: 139.50 cm**-1 12: 155.02 cm**-1 13: 171.76 cm**-1 14: 189.17 cm**-1 15: 206.43 cm**-1 16: 218.20 cm**-1 17: 234.71 cm**-1 18: 257.79 cm**-1 19: 265.61 cm**-1 20: 268.99 cm**-1 21: 301.74 cm**-1 22: 303.31 cm**-1 23: 322.28 cm**-1 24: 337.90 cm**-1 25: 346.15 cm**-1 26: 354.13 cm**-1 27: 355.58 cm**-1 28: 368.77 cm**-1 29: 371.38 cm**-1 30: 376.23 cm**-1 31: 393.27 cm**-1 32: 427.06 cm**-1 33: 437.58 cm**-1 34: 448.96 cm**-1 35: 455.24 cm**-1 36: 472.13 cm**-1 37: 492.12 cm**-1 38: 498.47 cm**-1 39: 499.71 cm**-1 40: 524.58 cm**-1 41: 554.61 cm**-1 42: 572.96 cm**-1 43: 639.99 cm**-1 44: 642.95 cm**-1 45: 657.06 cm**-1 46: 660.81 cm**-1 47: 662.32 cm**-1 48: 693.44 cm**-1 49: 755.65 cm**-1 50: 768.73 cm**-1 51: 772.82 cm**-1 52: 776.34 cm**-1 53: 793.48 cm**-1 54: 804.91 cm**-1 55: 824.54 cm**-1 56: 854.30 cm**-1 57: 874.86 cm**-1 58: 886.49 cm**-1 59: 911.79 cm**-1 60: 914.53 cm**-1 61: 920.00 cm**-1 62: 926.15 cm**-1 63: 934.72 cm**-1 64: 990.85 cm**-1 65: 996.30 cm**-1 66: 998.71 cm**-1 67: 1000.40 cm**-1 68: 1005.63 cm**-1 69: 1017.81 cm**-1 70: 1034.65 cm**-1 71: 1035.28 cm**-1 72: 1037.06 cm**-1 73: 1038.11 cm**-1 74: 1041.65 cm**-1 75: 1052.36 cm**-1 76: 1069.46 cm**-1 77: 1071.43 cm**-1 78: 1072.25 cm**-1 79: 1079.04 cm**-1 80: 1107.46 cm**-1 81: 1114.30 cm**-1 82: 1117.36 cm**-1 83: 1120.84 cm**-1 84: 1140.18 cm**-1 85: 1141.14 cm**-1 86: 1150.16 cm**-1 87: 1161.38 cm**-1 88: 1169.46 cm**-1 89: 1172.33 cm**-1 90: 1197.66 cm**-1 91: 1215.34 cm**-1 92: 1219.81 cm**-1 93: 1230.40 cm**-1 94: 1269.43 cm**-1 95: 1272.51 cm**-1 96: 1278.42 cm**-1 97: 1292.42 cm**-1 98: 1297.16 cm**-1 99: 1300.06 cm**-1 100: 1306.43 cm**-1 101: 1312.19 cm**-1 102: 1313.09 cm**-1 103: 1336.27 cm**-1 104: 1351.82 cm**-1 105: 1372.12 cm**-1 106: 1372.81 cm**-1 107: 1378.47 cm**-1 108: 1390.00 cm**-1 109: 1398.20 cm**-1 110: 1406.32 cm**-1 111: 1415.99 cm**-1 112: 1419.65 cm**-1 113: 1425.35 cm**-1 114: 1440.25 cm**-1 115: 1445.77 cm**-1 116: 1449.01 cm**-1 117: 1450.45 cm**-1 118: 1455.76 cm**-1 119: 1461.02 cm**-1 120: 1463.49 cm**-1 121: 1464.05 cm**-1 122: 1464.90 cm**-1 123: 1473.69 cm**-1 124: 1475.97 cm**-1 125: 1488.90 cm**-1 126: 1497.20 cm**-1 127: 1509.33 cm**-1 128: 1634.17 cm**-1 129: 1637.06 cm**-1 130: 1670.69 cm**-1 131: 1675.87 cm**-1 132: 3039.00 cm**-1 133: 3040.62 cm**-1 134: 3063.69 cm**-1 135: 3065.14 cm**-1 136: 3066.07 cm**-1 137: 3073.48 cm**-1 138: 3082.13 cm**-1 139: 3084.66 cm**-1 140: 3115.30 cm**-1 141: 3129.78 cm**-1 142: 3133.21 cm**-1 143: 3139.45 cm**-1 144: 3140.27 cm**-1 145: 3144.60 cm**-1 146: 3160.05 cm**-1 147: 3169.41 cm**-1 148: 3185.17 cm**-1 149: 3185.28 cm**-1 150: 3188.94 cm**-1 151: 3207.38 cm**-1 152: 3207.48 cm**-1 153: 3222.61 cm**-1 154: 3224.87 cm**-1 155: 3227.01 cm**-1 156: 3227.75 cm**-1 157: 3239.79 cm**-1 158: 3240.63 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 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27.814437 ( -3.390489 4.030877 -0.266547) 55: 824.54 17.600148 ( 1.904471 1.837890 -3.255042) 56: 854.30 24.893406 ( -3.249265 -2.937628 2.388729) 57: 874.86 6.691953 ( -1.666894 1.977783 -0.042343) 58: 886.49 17.110665 ( 1.108100 0.952582 -3.869802) 59: 911.79 0.344707 ( -0.180930 0.093500 0.550662) 60: 914.53 93.357507 ( -0.902047 -0.747860 -9.590856) 61: 920.00 1.745170 ( 0.948336 0.834223 0.387171) 62: 926.15 1.237068 ( -0.784157 0.788412 0.023921) 63: 934.72 36.817529 ( 2.323478 1.999493 5.236507) 64: 990.85 12.627567 ( -2.689594 2.322286 0.025341) 65: 996.30 1.721392 ( 1.121109 -0.649846 0.205440) 66: 998.71 0.881124 ( -0.211565 -0.912084 0.066836) 67: 1000.40 12.257338 ( -2.471982 -2.436712 0.457249) 68: 1005.63 7.012466 ( -1.343942 2.281728 0.001956) 69: 1017.81 30.373927 ( -4.042496 -3.595076 -1.052419) 70: 1034.65 8.797635 ( 1.916939 -2.263232 0.027620) 71: 1035.28 22.596086 ( 3.133262 -3.574098 -0.067642) 72: 1037.06 2.790386 ( -1.263898 -1.026769 0.372416) 73: 1038.11 0.762788 ( 0.581043 -0.651081 0.035656) 74: 1041.65 12.135157 ( 2.623828 2.289640 -0.090734) 75: 1052.36 19.938908 ( 2.365816 2.215390 3.071461) 76: 1069.46 2.058601 ( -1.058066 0.841051 0.481384) 77: 1071.43 5.718445 ( -1.039550 2.044047 -0.677976) 78: 1072.25 8.572388 ( -1.945743 -0.827234 2.025378) 79: 1079.04 59.935217 ( 1.422696 1.516473 -7.457309) 80: 1107.46 11.185089 ( 2.304092 -2.423434 -0.056740) 81: 1114.30 11.759359 ( 2.027079 -2.763948 -0.104420) 82: 1117.36 43.870543 ( 4.950738 4.083355 1.639192) 83: 1120.84 8.538180 ( -1.802012 -1.637801 1.615099) 84: 1140.18 0.752598 ( -0.426470 0.483877 -0.580159) 85: 1141.14 1.811295 ( 0.194308 -0.320712 -1.292549) 86: 1150.16 2.494996 ( 1.168112 0.946152 -0.485084) 87: 1161.38 9.674975 ( 1.888592 -2.470544 -0.067861) 88: 1169.46 3.860444 ( -0.606635 0.087348 -1.866764) 89: 1172.33 10.121707 ( 2.171201 -2.321392 -0.136874) 90: 1197.66 1.399349 ( -0.837535 0.822311 -0.147271) 91: 1215.34 1.172089 ( 0.798782 -0.730341 0.025291) 92: 1219.81 7.149482 ( 1.173462 1.167800 -2.099693) 93: 1230.40 0.499574 ( -0.592796 -0.371394 -0.101162) 94: 1269.43 0.953188 ( -0.643669 0.723009 0.127028) 95: 1272.51 12.848079 ( -2.538127 2.524324 0.183792) 96: 1278.42 41.429224 ( 3.528422 3.419982 -4.157305) 97: 1292.42 28.607084 ( -3.687235 3.873212 0.098046) 98: 1297.16 10.490072 ( -2.132096 -2.134436 1.178313) 99: 1300.06 1.597567 ( 0.729542 -0.749483 -0.709656) 100: 1306.43 4.181575 ( 1.262731 1.016066 1.246874) 101: 1312.19 0.768045 ( 0.624019 -0.590146 0.174278) 102: 1313.09 15.198684 ( 2.163138 2.009201 2.546101) 103: 1336.27 19.613810 ( -2.420249 -2.157468 3.016875) 104: 1351.82 0.081421 ( 0.194414 -0.205058 0.039690) 105: 1372.12 1.398506 ( 0.863875 0.400630 -0.701229) 106: 1372.81 3.138748 ( -1.070780 1.410814 -0.042209) 107: 1378.47 2.429912 ( -1.011699 -0.987636 -0.656470) 108: 1390.00 0.016685 ( -0.104190 0.042058 -0.063725) 109: 1398.20 9.229675 ( 2.092298 -2.201114 -0.084042) 110: 1406.32 0.480940 ( -0.004290 -0.200775 -0.663785) 111: 1415.99 4.489348 ( 1.282089 0.879716 -1.439339) 112: 1419.65 2.678553 ( 0.988545 -1.261645 0.331031) 113: 1425.35 14.233939 ( 2.172697 1.985477 -2.360341) 114: 1440.25 0.073682 ( 0.092947 -0.249804 -0.051385) 115: 1445.77 0.222955 ( 0.150163 0.443152 0.063426) 116: 1449.01 17.878483 ( 2.842580 -3.120735 0.243379) 117: 1450.45 21.253378 ( -0.377386 -0.062168 4.594246) 118: 1455.76 0.475334 ( 0.033882 -0.476791 -0.496846) 119: 1461.02 50.814448 ( -1.057158 -1.332038 -6.922611) 120: 1463.49 56.829957 ( -5.727195 -3.378100 -3.552130) 121: 1464.05 5.225083 ( -0.316448 -2.263273 0.050396) 122: 1464.90 26.637434 ( 2.886529 3.986167 1.554302) 123: 1473.69 2.160455 ( 1.062854 -1.001723 0.165368) 124: 1475.97 9.583044 ( 0.703720 0.588002 2.956700) 125: 1488.90 25.425285 ( 3.557231 3.268039 -1.446138) 126: 1497.20 55.180518 ( 4.893778 -5.588413 0.033020) 127: 1509.33 61.328739 ( -0.000042 0.078754 7.830871) 128: 1634.17 7.662178 ( -1.831817 2.072273 -0.110940) 129: 1637.06 5.784353 ( -0.051448 -0.164505 -2.398884) 130: 1670.69 44.084975 ( -4.501486 4.879945 -0.087957) 131: 1675.87 40.279469 ( 4.461536 4.119204 1.845621) 132: 3039.00 18.897981 ( 1.880263 -3.820105 -0.877150) 133: 3040.62 15.924589 ( 3.251046 -2.212250 0.679149) 134: 3063.69 8.550195 ( 1.559850 -2.069602 1.354183) 135: 3065.14 14.598947 ( -0.946248 0.460332 3.673099) 136: 3066.07 10.258175 ( -2.692821 1.720878 -0.213237) 137: 3073.48 21.901241 ( -3.040724 -3.409268 -1.015937) 138: 3082.13 6.128847 ( 1.192504 -2.146383 0.315949) 139: 3084.66 21.838412 ( 3.260078 2.227036 -2.500123) 140: 3115.30 6.064060 ( 1.349712 1.227992 1.653594) 141: 3129.78 1.764131 ( -0.272886 -1.068799 0.739820) 142: 3133.21 1.431930 ( 0.971546 0.191606 -0.671800) 143: 3139.45 5.586700 ( 1.654679 1.686768 -0.059616) 144: 3140.27 6.001955 ( -1.779245 -1.674235 -0.182153) 145: 3144.60 0.059133 ( -0.092376 0.224795 -0.008141) 146: 3160.05 0.466189 ( -0.288503 -0.388689 0.481536) 147: 3169.41 3.763015 ( -1.630137 1.042618 0.136443) 148: 3185.17 4.092052 ( -0.503387 -0.466206 -1.902973) 149: 3185.28 0.578218 ( 0.354563 -0.496924 -0.453398) 150: 3188.94 8.434602 ( 1.868577 2.141982 -0.595765) 151: 3207.38 0.840112 ( 0.186036 -0.873063 -0.207998) 152: 3207.48 0.586163 ( 0.690895 0.200956 0.261618) 153: 3222.61 0.777261 ( -0.466643 0.012013 -0.747904) 154: 3224.87 0.969549 ( -0.077499 0.481030 0.855660) 155: 3227.01 2.939215 ( 0.224367 1.643765 0.432330) 156: 3227.75 3.895483 ( 1.900196 0.033442 0.532560) 157: 3239.79 2.095337 ( -1.162913 -0.025401 -0.861583) 158: 3240.63 2.749553 ( 0.150355 1.278342 1.045365) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 152 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 397.31 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 61.24 E(vib) ... 0.51 freq. 76.06 E(vib) ... 0.49 freq. 94.98 E(vib) ... 0.47 freq. 135.14 E(vib) ... 0.42 freq. 139.50 E(vib) ... 0.42 freq. 155.02 E(vib) ... 0.40 freq. 171.76 E(vib) ... 0.38 freq. 189.17 E(vib) ... 0.36 freq. 206.43 E(vib) ... 0.35 freq. 218.20 E(vib) ... 0.33 freq. 234.71 E(vib) ... 0.32 freq. 257.79 E(vib) ... 0.30 freq. 265.61 E(vib) ... 0.29 freq. 268.99 E(vib) ... 0.29 freq. 301.74 E(vib) ... 0.26 freq. 303.31 E(vib) ... 0.26 freq. 322.28 E(vib) ... 0.25 freq. 337.90 E(vib) ... 0.24 freq. 346.15 E(vib) ... 0.23 freq. 354.13 E(vib) ... 0.22 freq. 355.58 E(vib) ... 0.22 freq. 368.77 E(vib) ... 0.21 freq. 371.38 E(vib) ... 0.21 freq. 376.23 E(vib) ... 0.21 freq. 393.27 E(vib) ... 0.20 freq. 427.06 E(vib) ... 0.18 freq. 437.58 E(vib) ... 0.17 freq. 448.96 E(vib) ... 0.17 freq. 455.24 E(vib) ... 0.16 freq. 472.13 E(vib) ... 0.15 freq. 492.12 E(vib) ... 0.14 freq. 498.47 E(vib) ... 0.14 freq. 499.71 E(vib) ... 0.14 freq. 524.58 E(vib) ... 0.13 freq. 554.61 E(vib) ... 0.12 freq. 572.96 E(vib) ... 0.11 freq. 639.99 E(vib) ... 0.09 freq. 642.95 E(vib) ... 0.09 freq. 657.06 E(vib) ... 0.08 freq. 660.81 E(vib) ... 0.08 freq. 662.32 E(vib) ... 0.08 freq. 693.44 E(vib) ... 0.07 freq. 755.65 E(vib) ... 0.06 freq. 768.73 E(vib) ... 0.06 freq. 772.82 E(vib) ... 0.05 freq. 776.34 E(vib) ... 0.05 freq. 793.48 E(vib) ... 0.05 freq. 804.91 E(vib) ... 0.05 freq. 824.54 E(vib) ... 0.04 freq. 854.30 E(vib) ... 0.04 freq. 874.86 E(vib) ... 0.04 freq. 886.49 E(vib) ... 0.04 freq. 911.79 E(vib) ... 0.03 freq. 914.53 E(vib) ... 0.03 freq. 920.00 E(vib) ... 0.03 freq. 926.15 E(vib) ... 0.03 freq. 934.72 E(vib) ... 0.03 freq. 990.85 E(vib) ... 0.02 freq. 996.30 E(vib) ... 0.02 freq. 998.71 E(vib) ... 0.02 freq. 1000.40 E(vib) ... 0.02 freq. 1005.63 E(vib) ... 0.02 freq. 1017.81 E(vib) ... 0.02 freq. 1034.65 E(vib) ... 0.02 freq. 1035.28 E(vib) ... 0.02 freq. 1037.06 E(vib) ... 0.02 freq. 1038.11 E(vib) ... 0.02 freq. 1041.65 E(vib) ... 0.02 freq. 1052.36 E(vib) ... 0.02 freq. 1069.46 E(vib) ... 0.02 freq. 1071.43 E(vib) ... 0.02 freq. 1072.25 E(vib) ... 0.02 freq. 1079.04 E(vib) ... 0.02 freq. 1107.46 E(vib) ... 0.02 freq. 1114.30 E(vib) ... 0.01 freq. 1117.36 E(vib) ... 0.01 freq. 1120.84 E(vib) ... 0.01 freq. 1140.18 E(vib) ... 0.01 freq. 1141.14 E(vib) ... 0.01 freq. 1150.16 E(vib) ... 0.01 freq. 1161.38 E(vib) ... 0.01 freq. 1169.46 E(vib) ... 0.01 freq. 1172.33 E(vib) ... 0.01 freq. 1197.66 E(vib) ... 0.01 freq. 1215.34 E(vib) ... 0.01 freq. 1219.81 E(vib) ... 0.01 freq. 1230.40 E(vib) ... 0.01 freq. 1269.43 E(vib) ... 0.01 freq. 1272.51 E(vib) ... 0.01 freq. 1278.42 E(vib) ... 0.01 freq. 1292.42 E(vib) ... 0.01 freq. 1297.16 E(vib) ... 0.01 freq. 1300.06 E(vib) ... 0.01 freq. 1306.43 E(vib) ... 0.01 freq. 1312.19 E(vib) ... 0.01 freq. 1313.09 E(vib) ... 0.01 freq. 1336.27 E(vib) ... 0.01 freq. 1351.82 E(vib) ... 0.01 freq. 1372.12 E(vib) ... 0.01 freq. 1372.81 E(vib) ... 0.01 freq. 1378.47 E(vib) ... 0.01 freq. 1390.00 E(vib) ... 0.00 freq. 1398.20 E(vib) ... 0.00 freq. 1406.32 E(vib) ... 0.00 freq. 1415.99 E(vib) ... 0.00 freq. 1419.65 E(vib) ... 0.00 freq. 1425.35 E(vib) ... 0.00 freq. 1440.25 E(vib) ... 0.00 freq. 1445.77 E(vib) ... 0.00 freq. 1449.01 E(vib) ... 0.00 freq. 1450.45 E(vib) ... 0.00 freq. 1455.76 E(vib) ... 0.00 freq. 1461.02 E(vib) ... 0.00 freq. 1463.49 E(vib) ... 0.00 freq. 1464.05 E(vib) ... 0.00 freq. 1464.90 E(vib) ... 0.00 freq. 1473.69 E(vib) ... 0.00 freq. 1475.97 E(vib) ... 0.00 freq. 1488.90 E(vib) ... 0.00 freq. 1497.20 E(vib) ... 0.00 freq. 1509.33 E(vib) ... 0.00 freq. 1634.17 E(vib) ... 0.00 freq. 1637.06 E(vib) ... 0.00 freq. 1670.69 E(vib) ... 0.00 freq. 1675.87 E(vib) ... 0.00 freq. 3039.00 E(vib) ... 0.00 freq. 3040.62 E(vib) ... 0.00 freq. 3063.69 E(vib) ... 0.00 freq. 3065.14 E(vib) ... 0.00 freq. 3066.07 E(vib) ... 0.00 freq. 3073.48 E(vib) ... 0.00 freq. 3082.13 E(vib) ... 0.00 freq. 3084.66 E(vib) ... 0.00 freq. 3115.30 E(vib) ... 0.00 freq. 3129.78 E(vib) ... 0.00 freq. 3133.21 E(vib) ... 0.00 freq. 3139.45 E(vib) ... 0.00 freq. 3140.27 E(vib) ... 0.00 freq. 3144.60 E(vib) ... 0.00 freq. 3160.05 E(vib) ... 0.00 freq. 3169.41 E(vib) ... 0.00 freq. 3185.17 E(vib) ... 0.00 freq. 3185.28 E(vib) ... 0.00 freq. 3188.94 E(vib) ... 0.00 freq. 3207.38 E(vib) ... 0.00 freq. 3207.48 E(vib) ... 0.00 freq. 3222.61 E(vib) ... 0.00 freq. 3224.87 E(vib) ... 0.00 freq. 3227.01 E(vib) ... 0.00 freq. 3227.75 E(vib) ... 0.00 freq. 3239.79 E(vib) ... 0.00 freq. 3240.63 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -2349.89133018 Eh Zero point energy ... 0.45616537 Eh 286.25 kcal/mol Thermal vibrational correction ... 0.01793459 Eh 11.25 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -2349.41439768 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02076713 Eh 13.03 kcal/mol Non-thermal (ZPE) correction 0.45616537 Eh 286.25 kcal/mol ----------------------------------------------------------------------- Total correction 0.47693250 Eh 299.28 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2349.41439768 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2349.41345347 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.009841 0.008383 0.006271 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.02936014 Eh 18.42 kcal/mol Rotational entropy ... 0.01634409 Eh 10.26 kcal/mol Translational entropy ... 0.02082505 Eh 13.07 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06756657 Eh 42.40 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2349.41345347 Eh Total entropy correction ... -0.06756657 Eh -42.40 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2349.48102004 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.41031015 Eh 257.47 kcal/mol Timings for individual modules: Sum of individual times ... 4902.170 sec (= 81.703 min) GTO integral calculation ... 2.102 sec (= 0.035 min) 0.0 % SCF iterations ... 227.888 sec (= 3.798 min) 4.6 % Analytical frequency calculation... 4672.180 sec (= 77.870 min) 95.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 21 minutes 46 seconds 959 msec